Aniline
Athanor · official
C6H7N · 93.13 g/mol
Also called aminobenzene, phenylamine, aniline oil
Names and identifiers
- IUPAC name
- aniline
- Synonyms
- aminobenzene, phenylamine, aniline oil
+ 38 more
Benzenamine, Phenylamine, Aminobenzene, Aminophen, Arylamine, Kyanol, Cyanol, Anilin, Krystallin, Benzidam, Anyvim, Benzeneamine, Anilina, Benzene, amino, Huile D'aniline, C.I. Oxidation Base 1, Rcra waste number U012, CI Oxidation Base 1, Anilinum, C.I. 76000, HSDB 43, NCI-C03736, DTXSID8020090, SIR7XX2F1K, EPA Pesticide Chemical Code 251400, CI 76000, CHEBI:17296, DTXCID9090, RefChem:6616, 200-539-3, Aniline reagent, MFCD00007629, UN 1547, Aniline-1-13C, ANILINE, ACS, Aniline solution, Anilin [Czech], Caswell No. 051C
- Molecular formula
- C6H7N
- Empirical formula
- C6H7N
- Molecular weight
- 93.13 g/mol
- Exact mass
- 93.05785
- CAS number
- 62-53-3
- PubChem CID
- 6115
- Canonical SMILES
- C1=CC=C(C=C1)N
- Isomeric SMILES
- C1=CC=C(C=C1)N
- InChI
- InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
- InChIKey
- PAYRUJLWNCNPSJ-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless with a bluish fluorescence when freshly distilled[6]
7 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Aniline appears as a yellowish to brownish oily liquid with a musty fishy odor. Melting point -6 °C; boiling point 184 °C; flash point 158 °F. Denser than water (8.5 lb / gal) and slightly soluble in water. Vapors heavier than air. Toxic by skin absorption and inhalation. Produces toxic oxides of nitrogen during combustion. Used to manufacture other chemicals, especially dyes, photographic chemicals, agricultural chemicals and others. [1] CAMEO Chemicals – Dry Powder; CBI; Liquid [2] EPA Chemical Data Reporting (CDR) – COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR. TURNS BROWN ON EXPOSURE TO AIR OR LIGHT. [3] ILO-WHO International Chemical Safety Cards (ICSCs) – Colorless to brown, oily liquid with an aromatic amine-like odor. [4] Occupational Safety and Health Administration (OSHA) – Colorless to brown, oily liquid with an aromatic amine-like odor. [Note: A solid below 21 °F.] [5] The National Institute for Occupational Safety and Health (NIOSH) –shown Colorless with a bluish fluorescence when freshly distilled [6] Hazardous Substances Data Bank (HSDB)cites IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). – Colorless to brown, oily liquid [Note: A solid below 21 °F] [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg - Odor
- Hedonic tone; pungent[6]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source –shown Hedonic tone; pungent [6] Hazardous Substances Data Bank (HSDB)cites Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. V1: 202 – Aromatic amine-like odor. [6] Hazardous Substances Data Bank (HSDB)cites NIOSH. NIOSH Pocket Guide to Chemical Hazards. Department of Health & Human Services, Centers for Disease Control & Prevention. National Institute for Occupational Safety & Health. DHHS (NIOSH) Publication No. 2010-168 (2010). Available from: https://www.cdc.gov/niosh/npg - Melting point
- -6.02 °C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source −6 °C 21 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. −6 °C -6 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) −6 °C 21 °F [4] Occupational Safety and Health Administration (OSHA) −6.0 °Cshown -6.02 °C [7] PAC Chemical Database, U.S. Department of Energy −6 °C 21 °F [5] The National Institute for Occupational Safety and Health (NIOSH) - Boiling point
- 184.17 °C @760 [mmHg][7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source 184 to 186 °C 363 to 367 °F at 760 mmHg (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 184 °C 184 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 184 °C 363 °F [4] Occupational Safety and Health Administration (OSHA) 184.2 °Cshown 184.17 °C @760 [mm Hg] [7] PAC Chemical Database, U.S. Department of Energy 184 °C 363 °F [5] The National Institute for Occupational Safety and Health (NIOSH) - Density
- 1.022 @ 20°C[7]
5 values
5 of 5 sources agree on it (most common value).
Value As written Source – 1.022 at 68 °F (EPA, 1998) - Denser than water [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. – Relative density (water = 1): 1.02 [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.02 [4] Occupational Safety and Health Administration (OSHA) –shown 1.022 @ 20°C [7] PAC Chemical Database, U.S. Department of Energy – 1.02 [5] The National Institute for Occupational Safety and Health (NIOSH) - Solubility in water
- Solubility in water, g/100ml at 20 °C: 3.4[3]
6 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – 10 to 50 mg/mL at 73 °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, 36,000 mg/L at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 259 – 3.5 parts/100 parts water at 25 °C; 6.4 parts/100 parts water at 90 °C [6] Hazardous Substances Data Bank (HSDB)cites Aminin B, Lowenkron S; Aniline and Its Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 18 Jul 2003. – For more Solubility (Complete) data for Aniline (8 total), please visit the HSDB record page. [6] Hazardous Substances Data Bank (HSDB) –shown Solubility in water, g/100ml at 20 °C: 3.4 [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 4% [5] The National Institute for Occupational Safety and Health (NIOSH) - log P
- 0.94[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source – log Kow = 0.90 [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. 28 –shown 0.94 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - pKa
- pKa = 4.6 at 25 °C (conjugate acid)[6]
- Vapor pressure
- 6.67 × 10⁻¹ mmHg at 25 °C[6]
4 values
2 of 4 sources agree on it (most common value).
Value As written Source 0.67 mmHg 0.67 mmHg at 77 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 0.667 mmHgshown 6.67X10-1 mm Hg at 25 °C [6] Hazardous Substances Data Bank (HSDB)cites Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, 2002. 0.3 mmHg Vapor pressure, Pa at 20 °C: 40 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 0.75 mmHg 0.75 [mm Hg] @26.7 °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
- 70 °C (158 °F, EPA 1998)[1]
5 values
4 of 5 sources agree on it (most common value).
Value As written Source 70 °Cshown 158 °F (EPA, 1998) [1] CAMEO Chemicalscites U.S. Environmental Protection Agency. 1998. Extremely Hazardous Substances (EHS) Chemical Profiles and Emergency First Aid Guides. Washington, D.C.: U.S. Government Printing Office. 70 °C 70 °C (158 °F) - closed cup [6] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Aniline. Product Number: 242284, Version 5.7 (Revision Date 10/03/2017). Available from, as of March 2, 2018: https://www.sigmaaldrich.com/safety-center.html 76 °C 76 °C c.c. [3] ILO-WHO International Chemical Safety Cards (ICSCs) 70 °C 158 °F [4] Occupational Safety and Health Administration (OSHA) 70 °C 158 °F [5] The National Institute for Occupational Safety and Health (NIOSH) - Autoignition temperature
- 615 °C (1139 °F)[6]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source 615 °C 1139 °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. 615 °Cshown 1139 °F (615 °C) [6] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-16 630 °C 630 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Viscosity
- 4.35 cP at 20 °C[6]
2 values
Only one source reports it.
Value As written Source –shown 4.35 cP at 20 °C [6] Hazardous Substances Data Bank (HSDB)cites Aminin B, Lowenkron S; Aniline and Its Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 18 Ju.l 2003. – 1.62 cP at 60 °C [6] Hazardous Substances Data Bank (HSDB)cites Aminin B, Lowenkron S; Aniline and Its Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2018). New York, NY: John Wiley & Sons. Online Posting Date: 18 Ju.l 2003.
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
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 26
- Formal charge
- 0
- XLogP3
- 0.9 PubChem
- Complexity
- 46 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
- C77.38%
- H7.58%
- N15.04%
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
- 1.27 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.85 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.26 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 93.13
- log P ≤ 5 (Crippen): 1.27
- 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].
Corrosive
Acute toxicity
Health hazard
Environmental hazard
- H301Toxic if swallowed
- H311Toxic in contact with skin
- H317May cause an allergic skin reaction
- H318Causes serious eye damage
- H331Toxic if inhaled
- H341Suspected of causing genetic defects
- H351Suspected of causing cancer
- H400Very toxic to aquatic life
Precautionary statements: P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501
View all classifications (5)
- [8] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH301, H311, H317, H318, H331, H341, H351, H400
- [9] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1662) of reports.
- [9] European Chemicals Agency (ECHA) · 1,662 reports · DangerH301+H311+H331, H301, H311, H317, H318, H330, H331, H341, H351, H372, H373, H400, H410
- [9] European Chemicals Agency (ECHA) · 38 reports · DangerH301, H311, H317, H318, H331, H341, H351, H372, H400
- [6] Hazardous Substances Data Bank (HSDB) · DangerH227, H301, H311, H317, H318, H331, H341, H351, H372, H400, H410
Exposure limits
- PEL-TWA (8-Hour Time Weighted Average): 5 ppm (19 mg/m³)[4]
- PEL: TWA 5 ppm (19 mg/m3) [skin] See Appendix G[5]
- REL: Ca See Appendix A[5]
- TLV: For more Threshold Limit Values (TLV) (Complete) data for Aniline (6 total), please visit the HSDB record page.[6]
- TLV: 2 ppm as TWA; (skin); A3 (confirmed animal carcinogen with unknown relevance to humans); BEI issued.[3]
- IDLH: 100 ppm ; A potential occupational carcinogen. (NIOSH, 2024)[1]
First aid
- Signs and Symptoms of Acute Aniline Exposure: Signs and symptoms of acute exposure to aniline may be severe and include dyspnea (shortness of breath), respiratory paralysis, cardiac arrhythmias, and cardiovascular collapse. Victims may experience headache, irritability, disorientation, lethargy, weakness, incoordination, dizziness, and drowsiness. Delerium, shock, convulsions, and coma may also be observed. Gastrointestinal effects include dryness of throat, nausea, and vomiting. Painful urination, oliguria (scanty urination), and hematuria (bloody urine) may occur.[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 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. Administration of oxygen may be needed. Refer immediately for medical attention.[3]
Storage
- Separated from strong oxidants, strong acids and food and feedstuffs. Well closed. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.[3]
- Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.[6]
- Store in cool, dry, well-ventilated location away from fire hazards and reactive materials.[6]
- Aniline is slightly corrosive to some types of metal. So all amphoteric materials such as aluminum, copper, tin, zinc, and alloys containing one of these metals (brass, bronze) are not suitable for the handling of aniline, as they are corroded by it. For normal applications carbon steel or cast iron are appropriate materials for the aniline handling or storage. Only if discoloration must be kept to minimum, aniline should be stored and transported in stainless steel equipment with proper nitrogen blanketing.[6]
Incompatibilities
- Incompatible materials: Oxidizing agents, iron and iron salts, zinc.[6]
- Mixing aniline and 96% sulfuric acid in a closed container caused the temperature and pressure to increase.[6]
- Many "hydrocarbon-metal perchlorate" complexes are explosive, for example, the complexes of benzene, toluene, aniline, pyridine, and dioxane.[6]
- Shock-sensitive solvated salts are ... Formed with silver perchlorate and aniline ... .[6]
Safety data sheets on the supplier’s page: abcr GmbH, CymitQuimica, Aladdin Scientific.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · CDCl3) · Human Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · SpectraBase (Bruker AM-300)
- 13C NMRHazardous Substances Data Bank (HSDB) · Human Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- 15N NMRSpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (EI-B · positive) · Human Metabolome Database (HMDB) (EI-B · positive)
- MS-MSHuman Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-6L · EI-B · POSITIVE) · MassBank Europe (HITACHI M-80 · EI-B · POSITIVE) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · Cell)
- ATR-IRSpectraBase (ATR-Neat)
- Near IRSpectraBase (BRUKER IFS 88 · NIR)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [13]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [14]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [15]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [16]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.
