Diphenylamine

Athanor · official

C₁₂H₁₁N · 169.22 g/mol

IUPAC name: N-phenylaniline

Also called N-phenylaniline, DPA

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Drawn from its SMILES with RDKit

DangerToxic if swallowed · Toxic in contact with skin · Toxic if inhaled · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: N-phenylaniline
Synonyms: N-phenylaniline, DPA, N-Phenylaniline
+ 37 more
N,N-DIPHENYLAMINE, N-Phenylbenzenamine, Anilinobenzene, Phenylaniline, Scaldip, Big Dipper, N-Phenylbenzeneamine, Benzenamine, N-phenyl-, Aniline, N-phenyl-, No-Scald, Benzene, anilino-, Difenylamin, Deccoscald 282, Naugalube 428L, N-Fenylanilin, Shield DPA, No-Scald DPA 283, Benzene, (phenylamino)-, No scald, N-Phenylbenzenamine, styrenated, DTXSID4021975, (phenylamino)benzene, C.I. 10355, 9N3CBB0BIQ, C6H5-NH-C6H5, CHEBI:4640, CI 10355, NSC-215210, DTXCID001975, RefChem:5769, 204-539-4, Pyridyl-biphenylyl-acetamide, Styrenated diphenylamine, DIPHENYL-AMINE, MFCD00003014, NSC 215210, DIPHENYLAMINE, ACS
Molecular formula: C₁₂H₁₁N
Empirical formula: C₁₂H₁₁N
Molecular weight: 169.22 g/mol
Exact mass: 169.08915
CAS number: 122-39-4
PubChem CID: 11487
Canonical SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2
Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2
InChI: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
InChIKey: DMBHHRLKUKUOEG-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Monoclinic leaflets from dilute alcohol[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Diphenylamine is a light tan to brown solid with a pleasant odor. Sinks in water. (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.
– Liquid; CBI; Large Crystals; Wet Solid; Dry Powder [2] EPA Chemical Data Reporting (CDR)
– COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– Colorless, tan, amber, or brown crystalline solid with a pleasant, floral odor. [4] Occupational Safety and Health Administration (OSHA)
– Colorless, tan, amber, or brown crystalline solid with a pleasant, floral odor. [fungicide] [5] The National Institute for Occupational Safety and Health (NIOSH)
–shown Monoclinic leaflets from dilute alcohol [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1 559
– Colorless, tan, amber, or brown crystalline solid. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases. U.S. Department of Health & Human Services, Public Health Service, Center for Disease Control & Prevention. DHHS (NIOSH) Publication No. 2001-145 (CD-ROM) August 2001.
Odor: Pleasant, floral odor.[6]
Melting point: 53.2 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
54 to 55 °C 129 to 131 °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.
53 °C 53 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
53 °C 127 °F [4] Occupational Safety and Health Administration (OSHA)
53.2 °Cshown 53.2 °C [7] PAC Chemical Database, U.S. Department of Energy
53 °C 127 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Boiling point: 302 °C[3]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source
302 °C 576 °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.
302 °Cshown 302 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)
302 °C 576 °F [4] Occupational Safety and Health Administration (OSHA)
302 °C 302 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy
302 °C 576 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Density: 1.158 @ 22°C[7]
5 values
3 of 5 sources agree on it (most common value).
Value As written Source
– 1.068 at 141.8 °F (USCG, 1999) - Denser 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.
– 1.2 g/cm³ [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.16 [4] Occupational Safety and Health Administration (OSHA)
–shown 1.158 @ 22°C [7] PAC Chemical Database, U.S. Department of Energy
– 1.16 [5] The National Institute for Occupational Safety and Health (NIOSH)
Solubility in water: Solubility in water: very poor[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 61 °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.
– Very sol in ethanol, acetone, benzene, carbon tetrachloride, pyridine, ethyl acetate; sol in ether, acetic acid; slightly sol in chloroform [6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1 559
– Soluble in oxygenated and aromatic solvents [6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 347
– In water, 53 mg/liter @ 20 °C [6] 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. 835
–shown Solubility in water: very poor [3] ILO-WHO International Chemical Safety Cards (ICSCs)
– 0.03% [5] The National Institute for Occupational Safety and Health (NIOSH)
log P: log Kow = 3.50[6]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown log Kow = 3.50 [6] 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. 98
– 3.5 [3] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 0.78 @ 24 °C[6]
Vapor pressure: 1 mmHg at 108.3 °C (226.9 °F)[1]
4 values
2 of 3 sources agree on it (most common value).
Value As written Source
1 mmHgshown 1 mmHg at 226.9 °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.
60 mmHg 60 mmHg at 404.4 °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.
0.00067 mmHg 6.70X10-4 mm Hg @ 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Jones AH; J Chem Eng Data 5: 196-200 (1960)
1 mmHg 1 mmHg at 227 °F [4] Occupational Safety and Health Administration (OSHA)
2 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Flash point: 153 °C c.c.[3]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
153 °C 307 °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.
153 °Cshown 153 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs)
153 °C 307 °F [4] Occupational Safety and Health Administration (OSHA)
153 °C 307 °F [5] The National Institute for Occupational Safety and Health (NIOSH)
Autoignition temperature: 634 °C (1173 °F)[6]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
635 °C 1175 °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.
634 °Cshown 1173 °F (634 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association. Fire Protection Guide on Hazardous Materials. 7th ed. Boston, Mass.: National Fire Protection Association, 1978., p. 325M-88
634 °C 634 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	Diphenylamine is a light tan to brown solid with a pleasant odor. Sinks in water. (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.
–	Liquid; CBI; Large Crystals; Wet Solid; Dry Powder	[2] EPA Chemical Data Reporting (CDR)
–	COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	Colorless, tan, amber, or brown crystalline solid with a pleasant, floral odor.	[4] Occupational Safety and Health Administration (OSHA)
–	Colorless, tan, amber, or brown crystalline solid with a pleasant, floral odor. [fungicide]	[5] The National Institute for Occupational Safety and Health (NIOSH)
–shown	Monoclinic leaflets from dilute alcohol	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1 559
–	Colorless, tan, amber, or brown crystalline solid.	[6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards & Other Databases. U.S. Department of Health & Human Services, Public Health Service, Center for Disease Control & Prevention. DHHS (NIOSH) Publication No. 2001-145 (CD-ROM) August 2001.

Value	As written	Source
54 to 55 °C	129 to 131 °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.
53 °C	53 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
53 °C	127 °F	[4] Occupational Safety and Health Administration (OSHA)
53.2 °Cshown	53.2 °C	[7] PAC Chemical Database, U.S. Department of Energy
53 °C	127 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
302 °C	576 °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.
302 °Cshown	302 °C	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
302 °C	576 °F	[4] Occupational Safety and Health Administration (OSHA)
302 °C	302 °C @760 [mm Hg]	[7] PAC Chemical Database, U.S. Department of Energy
302 °C	576 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	1.068 at 141.8 °F (USCG, 1999) - Denser 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.
–	1.2 g/cm³	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.16	[4] Occupational Safety and Health Administration (OSHA)
–shown	1.158 @ 22°C	[7] PAC Chemical Database, U.S. Department of Energy
–	1.16	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–	less than 1 mg/mL at 61 °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.
–	Very sol in ethanol, acetone, benzene, carbon tetrachloride, pyridine, ethyl acetate; sol in ether, acetic acid; slightly sol in chloroform	[6] Hazardous Substances Data Bank (HSDB)cites Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V1 559
–	Soluble in oxygenated and aromatic solvents	[6] Hazardous Substances Data Bank (HSDB)cites Ashford, R.D. Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd., 1994., p. 347
–	In water, 53 mg/liter @ 20 °C	[6] 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. 835
–shown	Solubility in water: very poor	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
–	0.03%	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
–shown	log Kow = 3.50	[6] 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. 98
–	3.5	[3] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHgshown	1 mmHg at 226.9 °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.
60 mmHg	60 mmHg at 404.4 °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.
0.00067 mmHg	6.70X10-4 mm Hg @ 25 °C	[6] Hazardous Substances Data Bank (HSDB)cites Jones AH; J Chem Eng Data 5: 196-200 (1960)
1 mmHg	1 mmHg at 227 °F	[4] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
153 °C	307 °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.
153 °Cshown	153 °C c.c.	[3] ILO-WHO International Chemical Safety Cards (ICSCs)
153 °C	307 °F	[4] Occupational Safety and Health Administration (OSHA)
153 °C	307 °F	[5] The National Institute for Occupational Safety and Health (NIOSH)

Value	As written	Source
635 °C	1175 °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.
634 °Cshown	1173 °F (634 °C)	[6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association. Fire Protection Guide on Hazardous Materials. 7th ed. Boston, Mass.: National Fire Protection Association, 1978., p. 325M-88
634 °C	634 °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: 13
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 2
TPSA (Å²): 12
Formal charge: 0
XLogP3: 3.5 PubChem
Complexity: 116 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C85.17%
H6.55%
N8.28%

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: 3.43 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.6 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.08 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 169.23
log P ≤ 5 (Crippen): 3.43
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 [8].

Acute toxicity
Health hazard
Environmental hazard

NFPA 704[6]

H301Toxic if swallowed
H311Toxic in contact with skin
H331Toxic if inhaled
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, P501

View all classifications (2)

[8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH301, H311, H331, H400, H410
[9] European Chemicals Agency (ECHA) · 1,984 reports · DangerH301+H311+H331, H319, H351, H373, H400, H410

Exposure limits

PEL-TWA (8-Hour Time Weighted Average): 10 mg/m³ (Construction and Maritime only)[4]
PEL: None See Appendix G[5]
REL-TWA (Time Weighted Average): 10 mg/m³[4]
REL: TWA 10 mg/m3[5]
TLV: 10 mg/m[3]
TLV-TWA (Time Weighted Average): 10 mg/m³ [1990][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]
(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 promptly - If this chemical contacts the skin, promptly wash the contaminated skin with soap and water. If this chemical penetrates the clothing, promptly remove the clothing and wash the skin with soap and water.[5]
Fresh air, rest.[3]
Rinse and then wash skin with water and soap.[3]

Storage

Provision to contain effluent from fire extinguishing. Separated from strong acids and oxidants. Store in an area without drain or sewer access.[3]
In general, materials which are toxic as stored or which can decompose into toxic components...should be stored in a cool, well-ventilated place, out of direct rays of the sun, away from areas of high fire hazard, and should be periodically inspected... Incompatible materials should be isolated from each other.[6]
(store) separated from strong acids, oxidants.[6]

Incompatibilities

Can react with oxidizing materials[6]
Oxidizers, hexachloromelamine, trichloromelamine.[6]
Oxidizers, hexachloromelamine, trichloromelamine[5]

Safety data sheets on the supplier’s page: Combi-Blocks, MolCore, Chem-Impex.

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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[11]Human Metabolome Database (HMDB) · 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.