Trichloroacetic acid

Athanor · official

C₂HCl₃O₂ · 163.38 g/mol

IUPAC name: 2,2,2-trichloroacetic acid

Also called TCA, protein precipitation, TCA precipitation

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerCauses severe skin burns and eye damage · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2,2,2-trichloroacetic acid
Synonyms: TCA, protein precipitation, TCA precipitation
+ 37 more
Aceto-caustin, Acetic acid, trichloro-, Trichloroethanoic acid, Trichloracetic acid, Konesta, Trichloressigsaeure, Trichloroacetate, 2,2,2-trichloroacetic acid, Amchem grass killer, Acido tricloroacetico, Acide trichloracetique, Trichloorazijnzuur, Tecane, Kyselina trichloroctova, TKhU, TKhUK, Trichloroacetic acid (IUPAC), Trichloromethanecarboxylic acid, DTXSID1021378, NSC-215204, 5V2JDO056X, DTXCID001378, CHEBI:30956, hydron;2,2,2-trichloroacetate, Trichloroaectic Acid, Sodium TCA solution, Acid, Trichloroacetic, trichloracetique, Acide, RefChem:6321, NA TA, Trichloroacetate, Sodium, Trichloroacetic Acid 5%, Trichloroacetate, Rubidium, Acetic acid, trichloro-(solid), 200-927-2, CHEBI:27455, Trichloroacetate(1-)
Molecular formula: C₂HCl₃O₂
Empirical formula: C₂HCl₃O₂
Molecular weight: 163.38 g/mol
Exact mass: 161.90421
CAS number: 76-03-9
PubChem CID: 6421
Canonical SMILES: C(=O)(C(Cl)(Cl)Cl)O
Isomeric SMILES: C(=O)(C(Cl)(Cl)Cl)O
InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey: YNJBWRMUSHSURL-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: White deliquescent crystals[5]
8 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Trichloroacetic acid, solid is a colorless crystalline solid. It absorbs moisture from air and forms a syrup. It is soluble in water with release of heat. It is corrosive to metals and tissue. [1] CAMEO Chemicals
– Trichloroacetic acid, solution appears as clear colorless crystals dissolved in water. Corrosive to metals and tissue. [1] CAMEO Chemicals
– COLOURLESS HYGROSCOPIC CRYSTALS WITH PUNGENT ODOUR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless to white, crystalline solid with a sharp, pungent odor. [3] Occupational Safety and Health Administration (OSHA)
– Colorless to white, crystalline solid with a sharp, pungent odor. [4] The National Institute for Occupational Safety and Health (NIOSH)
– Colorless to white, crystalline solid. [5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)
–shown White deliquescent crystals [5] Hazardous Substances Data Bank (HSDB)cites Morris ED, Bost JC; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Acetic acid, Halogenated Derivatives. Online Posting Date: Jul 19, 2002.
– Hygroscopic, rhombohedral crystals [5] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA6: 545 (1986)
Odor: Sharp, pungent odor[5]
Melting point: 57.7 °C[6]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
57 to 58 °C 135 to 136 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
58 °C 58 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
58 °C 136 °F [3] Occupational Safety and Health Administration (OSHA)
57.7 °Cshown 57.7 °C [6] PAC Chemical Database, U.S. Department of Energy
58 °C 136 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 197.5 °C @760 [mmHg][6]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
196 to 197 °C 385 to 387 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
198 °C 198 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
198 °C 388 °F [3] Occupational Safety and Health Administration (OSHA)
197.5 °Cshown 197.5 °C @760 [mm Hg] [6] PAC Chemical Database, U.S. Department of Energy
198 °C 388 °F [4] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.62 @25 °C[6]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 1.62 at 77 °F (NTP, 1992) - Denser than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– 1.6 g/cm³ [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.62 [3] Occupational Safety and Health Administration (OSHA)
–shown 1.62 @25 °C [6] PAC Chemical Database, U.S. Department of Energy
– 1.62 [4] The National Institute for Occupational Safety and Health (NIOSH)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Solubility in water: Solubility in water: very good[2]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 72 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– The acid has a solubility in water at 25 °C of 1,000 g/100 ml; it is soluble in ethanol and diethyl ether. [5] Hazardous Substances Data Bank (HSDB)cites Hayes, Wayland J., Jr. Pesticides Studied in Man. Baltimore/London: Williams and Wilkins, 1982., p. 537
– In methanol = 2143 g/100g at 25 °C; in ethyl ether = 617 g/100g at 25 °C; in acetone = 850 g/100g at 25 °C; in benzene = 201 g/100g at 25 °C; in o-xylene = 110 g/100g at 25 °C. [5] Hazardous Substances Data Bank (HSDB)cites Morris ED, Bost JC; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Acetic acid, Halogenated Derivatives. Online Posting Date: Jul 19, 2002.
– In water, 5.4X10+4 mg/L at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 48
–shown Solubility in water: very good [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– Miscible [4] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 1.33[5]
2 values
Sources disagree; from Hazardous Substances Data Bank (HSDB), the most authoritative.
Value As written Source
–shown log Kow = 1.33 [5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 4
– 1.7 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 0.51[5]
Vapor pressure: Vapor pressure, Pa at 51 °C: 133[2]
6 values
4 of 5 sources agree on it (most common value).
Value As written Source
1 mmHg 1 mmHg at 123.8 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg 5 mmHg at 168.8 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.06 mmHg 6.0X10-2 mm Hg at 25 °C [5] Hazardous Substances Data Bank (HSDB)cites Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
1 mmHgshown Vapor pressure, Pa at 51 °C: 133 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg 1 mmHg at 124 °F [3] Occupational Safety and Health Administration (OSHA)
1 mmHg 1 [mm Hg] @51 °C [6] PAC Chemical Database, U.S. Department of Energy
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.
Flash point: greater than 110 °C (230 °F, NTP 1992)[1]

Value	As written	Source
–	Trichloroacetic acid, solid is a colorless crystalline solid. It absorbs moisture from air and forms a syrup. It is soluble in water with release of heat. It is corrosive to metals and tissue.	[1] CAMEO Chemicals
–	Trichloroacetic acid, solution appears as clear colorless crystals dissolved in water. Corrosive to metals and tissue.	[1] CAMEO Chemicals
–	COLOURLESS HYGROSCOPIC CRYSTALS WITH PUNGENT ODOUR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless to white, crystalline solid with a sharp, pungent odor.	[3] Occupational Safety and Health Administration (OSHA)
–	Colorless to white, crystalline solid with a sharp, pungent odor.	[4] The National Institute for Occupational Safety and Health (NIOSH)
–	Colorless to white, crystalline solid.	[5] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases CD-ROM. Department of Health & Human Services, Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2005-151 (2005)
–shown	White deliquescent crystals	[5] Hazardous Substances Data Bank (HSDB)cites Morris ED, Bost JC; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Acetic acid, Halogenated Derivatives. Online Posting Date: Jul 19, 2002.
–	Hygroscopic, rhombohedral crystals	[5] Hazardous Substances Data Bank (HSDB)cites Gerhartz, W. (exec ed.). Ullmann's Encyclopedia of Industrial Chemistry. 5th ed.Vol A1: Deerfield Beach, FL: VCH Publishers, 1985 to Present., p. VA6: 545 (1986)

Value	As written	Source
57 to 58 °C	135 to 136 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
58 °C	58 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
58 °C	136 °F	[3] Occupational Safety and Health Administration (OSHA)
57.7 °Cshown	57.7 °C	[6] PAC Chemical Database, U.S. Department of Energy
58 °C	136 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
196 to 197 °C	385 to 387 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
198 °C	198 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
198 °C	388 °F	[3] Occupational Safety and Health Administration (OSHA)
197.5 °Cshown	197.5 °C @760 [mm Hg]	[6] PAC Chemical Database, U.S. Department of Energy
198 °C	388 °F	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1.62 at 77 °F (NTP, 1992) - Denser than water	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	1.6 g/cm³	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.62	[3] Occupational Safety and Health Administration (OSHA)
–shown	1.62 @25 °C	[6] PAC Chemical Database, U.S. Department of Energy
–	1.62	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	The acid has a solubility in water at 25 °C of 1,000 g/100 ml; it is soluble in ethanol and diethyl ether.	[5] Hazardous Substances Data Bank (HSDB)cites Hayes, Wayland J., Jr. Pesticides Studied in Man. Baltimore/London: Williams and Wilkins, 1982., p. 537
–	In methanol = 2143 g/100g at 25 °C; in ethyl ether = 617 g/100g at 25 °C; in acetone = 850 g/100g at 25 °C; in benzene = 201 g/100g at 25 °C; in o-xylene = 110 g/100g at 25 °C.	[5] Hazardous Substances Data Bank (HSDB)cites Morris ED, Bost JC; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Acetic acid, Halogenated Derivatives. Online Posting Date: Jul 19, 2002.
–	In water, 5.4X10+4 mg/L at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 48
–shown	Solubility in water: very good	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Miscible	[4] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 1.33	[5] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 4
–	1.7	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 123.8 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg	5 mmHg at 168.8 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.06 mmHg	6.0X10-2 mm Hg at 25 °C	[5] Hazardous Substances Data Bank (HSDB)cites Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
1 mmHgshown	Vapor pressure, Pa at 51 °C: 133	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg	1 mmHg at 124 °F	[3] Occupational Safety and Health Administration (OSHA)
1 mmHg	1 [mm Hg] @51 °C	[6] PAC Chemical Database, U.S. Department of Energy

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 7
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 1
H-bond acceptors: 1 computed here · PubChem 2
Rotatable bonds: 0
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 1.3 PubChem
Complexity: 83 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C14.70%
H0.62%
Cl65.10%
O19.58%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.44 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.76 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.54 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 163.39
log P ≤ 5 (Crippen): 1.44
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [7].

Corrosive
Environmental hazard

H314Causes severe skin burns and eye damage
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, P501

View all classifications (2)

[7] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH314, H400, H410
[8] European Chemicals Agency (ECHA) · 341 reports · DangerH314, H400, H410

Exposure limits

PEL: None See Appendix G[4]
REL-TWA (Time Weighted Average): 1 ppm (7 mg/m³)[3]
REL: TWA 1 ppm (7 mg/m3)[4]
TLV: 0.5 ppm as TWA; A3 (confirmed animal carcinogen with unknown relevance to humans).[2]
TLV-TWA (Time Weighted Average): 0.5 ppm [2013][3]
IDLH: N.D. See: IDLH index[4]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]: Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. Removal of solidified molten material from skin requires medical assistance. (ERG, 2024)[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[9]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[9]

Storage

Separated from food and feedstuffs. See Chemical Dangers. Cool. Dry. Well closed. Keep in a well-ventilated room.[2]
IN general, materials which ARE toxic AS stored OR which CAN decomp INTO toxic components ... Should BE stored IN A COOL, well-ventilated place, OUT OF ... SUN, AWAY FROM areas OF HIGH FIRE hazard, AND should BE periodically inspected & monitored. Incompatible materials should BE isolated FROM EACH other.[5]

Incompatibilities

(trichloroacetic acid) was added to copper wool and rinsed down with dimethyl sulfoxide. Within 20 seconds, the contents of the flask were ejected and the neck was distorted by intense heat.[5]
Moisture, iron, zinc, aluminum, strong oxidizers (Note: Decomposes on heating to form phosgene & hydrogen chloride. Corrosive to metals.)[5]
Moisture, iron, zinc, aluminum, strong oxidizers [Note: Decomposes on heating to form phosgene & hydrogen chloride. Corrosive to metals.][4]

Safety data sheets on the supplier’s page: Sigma-Aldrich, MP Biomedicals, LGC Standards.

Always read the supplier’s safety data sheet before working with it.

Spectra

NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
1H NMRSpectraBase (BRUKER AC-300)
13C NMRSpectraBase
GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
LC-MSMassBank of North America (MoNA) (Thermo Q Exactive HF · LC-ESI-QFT · negative)
Other MSHazardous Substances Data Bank (HSDB)
UVHazardous Substances Data Bank (HSDB)
IRHazardous Substances Data Bank (HSDB)
FTIRSpectraBase (BETWEEN SALTS)
ATR-IRSpectraBase (ATR-Neat)
RamanSpectraBase

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[4]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[5]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[6]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[7]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[8]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[9]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[10]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.