Allyl chloride

Athanor · official

C₃H₅Cl · 76.52 g/mol

IUPAC name: 3-chloroprop-1-ene

Also called 3-chloropropene, allylic halide

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Harmful if swallowed · Harmful in contact with skin · Causes skin irritation · Causes serious eye irritation · Harmful if inhaled · May cause respiratory irritation · Suspected of causing genetic defects · Suspected of causing cancer · Very toxic to aquatic life

Names and identifiers

IUPAC name: 3-chloroprop-1-ene
Synonyms: 3-chloropropene, allylic halide, 3-Chloro-1-propene
+ 37 more
3-Chloropropene, 1-Propene, 3-chloro-, 3-Chloropropylene, Chlorallylene, 2-Propenyl chloride, 1-Chloro-2-propene, Allylchlorid, Chloroallylene, 3-Chloropropene-1, 3-Chlorpropen, Propene, 3-chloro-, 3-Chloro-1-propylene, Chloro-2-propene, alpha-Chloropropylene, NCI-C04615, p-Aminopropiofenon, DTXSID4039231, Allile (cloruro di), Allyle (chlorure d'), V2RFT0R50S, NSC-20939, DTXCID4045, 3-Chloroprene, 1-chloro propene-2, RefChem:5526, 203-457-6, 3-chloroprop-1-ene, allylchloride, NSC 20939, Allile(cloruro di), 1-Chloropropene-2, Allyle(chlorure d'), MFCD00000984, Allylchlorid [German], 3-Chlorpropen [German], p-Aminopropiofenon [Czech], CCRIS 19
Molecular formula: C₃H₅Cl
Empirical formula: C₃H₅Cl
Molecular weight: 76.52 g/mol
Exact mass: 76.00798
CAS number: 107-05-1
PubChem CID: 7850
Canonical SMILES: C=CCCl
Isomeric SMILES: C=CCCl
InChI: InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
InChIKey: OSDWBNJEKMUWAV-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless, brown, yellow, or purple liquid ...[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Allyl chloride appears as a clear colorless liquid with an unpleasant pungent odor. Flash point -20 °F. Boiling point 113 °F. Less dense than water (7.8 lb / gal) and insoluble in water. Hence floats on water. Vapor irritates skin, eyes and mucous membranes. Vapors are heavier than air. Long exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation or skin absorption. [1] CAMEO Chemicals
– Liquid [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS LIQUID WITH PUNGENT ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor. [5] The National Institute for Occupational Safety and Health (NIOSH)
– RED LIQUID [6] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5., p. 2
–shown Colorless, brown, yellow, or purple liquid ... [6] 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. 2004-103 (2003)., p. 10
Melting point: -135 °C[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
−134.5 °C -210.1 °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.
−135 °Cshown -135 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−134 °C -210 °F [4] Occupational Safety and Health Administration (OSHA)
−136.4 °C -136.4 °C [7] PAC Chemical Database, U.S. Department of Energy
−134 °C -210 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 44.6 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
45 °C 113 °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.
45 °C 45 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
45 °C 113 °F [4] Occupational Safety and Health Administration (OSHA)
44.6 °Cshown 44.6 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
45 °C 113 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 0.9376 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
– 0.94 at 68 °F (USCG, 1999) - Less dense than water [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
– Relative density (water = 1): 0.94 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.94 [4] Occupational Safety and Health Administration (OSHA)
–shown 0.9376 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy
– 0.94 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water, g/100ml at 20 °C: 0.36[3]
4 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 1 to 10 mg/mL at 66 °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.
– In water, 3,370 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Dilling WL; Environ Sci Technol 11: 405-9 (1977)
–shown Solubility in water, g/100ml at 20 °C: 0.36 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.4% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: 2.1[3]
Vapor pressure: 368 mmHg at 25 °C[6]
5 values
2 of 4 sources agree on it (most common value).
Value As written Source
340 mmHg 340 mmHg at 68 °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.
440 mmHg 440 mmHg at 86 °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.
368 mmHgshown 368 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
290 mmHg Vapor pressure, kPa at 20 °C: 39.3 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
365 mmHg 365 [mm Hg] @20 °C [7] PAC Chemical Database, U.S. Department of Energy
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: -31.7 °C (CLOSED CUP)[6]
6 values
5 of 5 sources agree on it (most common value).
Value As written Source
−32 °C -25 °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.
−28.9 °C -28.9 °C (OPEN CUP) [6] Hazardous Substances Data Bank (HSDB)cites Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V5 p.222
−31.7 °Cshown -31.7 °C (CLOSED CUP) [6] Hazardous Substances Data Bank (HSDB)cites Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V5 p.222
−32 °C -32 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
−32 °C -25 °F [4] Occupational Safety and Health Administration (OSHA)
−32 °C -25 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 390 °C[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source
392 °C 737 °F (USCG, 1999) [1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
390 °Cshown 390 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
1 more value was reported but failed the checks (unreadable or out of range), so it is not shown.

Value	As written	Source
–	Allyl chloride appears as a clear colorless liquid with an unpleasant pungent odor. Flash point -20 °F. Boiling point 113 °F. Less dense than water (7.8 lb / gal) and insoluble in water. Hence floats on water. Vapor irritates skin, eyes and mucous membranes. Vapors are heavier than air. Long exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation or skin absorption.	[1] CAMEO Chemicals
–	Liquid	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS LIQUID WITH PUNGENT ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless, brown, yellow, or purple liquid with a pungent, unpleasant odor.	[5] The National Institute for Occupational Safety and Health (NIOSH)
–	RED LIQUID	[6] Hazardous Substances Data Bank (HSDB)cites U.S. Coast Guard, Department of Transportation. CHRIS - Hazardous Chemical Data. Volume II. Washington, D.C.: U.S. Government Printing Office, 1984-5., p. 2
–shown	Colorless, brown, yellow, or purple liquid ...	[6] 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. 2004-103 (2003)., p. 10

Value	As written	Source
−134.5 °C	-210.1 °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.
−135 °Cshown	-135 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−134 °C	-210 °F	[4] Occupational Safety and Health Administration (OSHA)
−136.4 °C	-136.4 °C	[7] PAC Chemical Database, U.S. Department of Energy
−134 °C	-210 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
45 °C	113 °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.
45 °C	45 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
45 °C	113 °F	[4] Occupational Safety and Health Administration (OSHA)
44.6 °Cshown	44.6 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
45 °C	113 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	0.94 at 68 °F (USCG, 1999) - Less dense than water	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
–	Relative density (water = 1): 0.94	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.94	[4] Occupational Safety and Health Administration (OSHA)
–shown	0.9376 @ 20°C	[7] PAC Chemical Database, U.S. Department of Energy
–	0.94	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1 to 10 mg/mL at 66 °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.
–	In water, 3,370 mg/L at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Dilling WL; Environ Sci Technol 11: 405-9 (1977)
–shown	Solubility in water, g/100ml at 20 °C: 0.36	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.4%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
340 mmHg	340 mmHg at 68 °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.
440 mmHg	440 mmHg at 86 °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.
368 mmHgshown	368 mm Hg at 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
290 mmHg	Vapor pressure, kPa at 20 °C: 39.3	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
365 mmHg	365 [mm Hg] @20 °C	[7] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
−32 °C	-25 °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.
−28.9 °C	-28.9 °C (OPEN CUP)	[6] Hazardous Substances Data Bank (HSDB)cites Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V5 p.222
−31.7 °Cshown	-31.7 °C (CLOSED CUP)	[6] Hazardous Substances Data Bank (HSDB)cites Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V5 p.222
−32 °C	-32 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
−32 °C	-25 °F	[4] Occupational Safety and Health Administration (OSHA)
−32 °C	-25 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
392 °C	737 °F (USCG, 1999)	[1] CAMEO Chemicalscites U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
390 °Cshown	390 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

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: 4
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.33
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 1
TPSA (Å²): 0
Formal charge: 0
XLogP3: 1.5 PubChem
Complexity: 17 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

C47.09%
H6.59%
Cl46.33%

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: 1.41 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 76.53
log P ≤ 5 (Crippen): 1.41
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

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 [8].

Flammable
Harmful or irritant
Health hazard
Environmental hazard

NFPA 704[6]

H225Highly Flammable liquid and vapor
H302Harmful if swallowed
H312Harmful in contact with skin
H315Causes skin irritation
H319Causes serious eye irritation
H332Harmful if inhaled
H335May cause respiratory irritation
H341Suspected of causing genetic defects
H351Suspected of causing cancer
H400Very toxic to aquatic life

Precautionary statements: P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH225, H302, H312, H315, H319, H332, H335, H341, H351, H400
[9] European Chemicals Agency (ECHA) · 880 reports · DangerH225, H301+H311+H331, H301, H302, H311, H312, H315, H318, H319, H331, H332, H335, H341, H351, H372, H373, H400

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 1 ppm (3 mg/m³)[4]
PEL: TWA 1 ppm (3 mg/m3) See Appendix G[5]
REL-STEL (Short Term Exposure Limit): 2 ppm (6 mg/m³)[4]
REL: TWA 1 ppm (3 mg/m3) ST 2 ppm (6 mg/m3)[5]
TLV: 1 ppm as TWA; 2 ppm as STEL; (skin); A3 (confirmed animal carcinogen with unknown relevance to humans).[3]
IDLH: 250 ppm (NIOSH, 2024)[1]

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]
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…[10]
(General first aid procedures) Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately. Skin: Soap wash immediately - If this chemical contacts the skin, immediately wash the contaminated skin with soap and water.[5]
Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.[3]

Storage

Fireproof. Separated from food and feedstuffs and incompatible materials. See Chemical Dangers. Dry.[3]
Ambient storage temperature, venting should be pressure-vacuum type.[6]
Protect from physical damage. Store in cool, dry, well-ventilated location away from any area where fire hazard may be acute. Outside or detached storage is preferred. Separate from oxidizing materials.[6]
Keep containers sealed. Remove any sources of ignition.[6]

Incompatibilities

Contact with aluminum chloride, boron trifluoride, or sulfuric acid may cause a violent exothermic polymerization. Contact with aluminum, magnesium, zinc (or galvanized metals) may produce similar results.[6]
It has been found that allyl chloride...will react with benzene or toluene, even at -70 °C, in presence of ethyl aluminum dichloride or ethyl aluminum sesquichloride. Explosions have been reported.[6]
Incompatible with nitric acid, ethyleneimine, ethylenediamine, chlorosulfonic acid, oleum, sodium hydroxide,[6]
Strong oxidizers, acids, amines, iron and aluminum chlorides, magnesium, zinc.[6]

Safety data sheets on the supplier’s page: Debye Scientific Co., Ltd, Hairui Chemical, Smolecule.

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

Spectra

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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[4]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[5]The National Institute for Occupational Safety and Health (NIOSH) · Public domain (US CDC) · via PubChem · retrieved 2026-10-14
[6]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[7]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[8]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
[9]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[10]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[11]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[12]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[14]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[15]MassBank Europe · Linked only · 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.