Benzylamine
Athanor · official
C7H9N · 107.15 g/mol
IUPAC name: phenylmethanamine
Also called phenylmethanamine
DangerHarmful if swallowed · Harmful in contact with skin · Causes severe skin burns and eye damageNames and identifiers
- IUPAC name
- phenylmethanamine
- Synonyms
- phenylmethanamine, Benzenemethanamine, Monobenzylamine
+ 34 more
(Phenylmethyl)amine, (Aminomethyl)benzene, alpha-Aminotoluene, Moringine, Aminotoluene, Sumine 2005, omega-Aminotoluene, Sumine 2006, DTXSID5021839, A1O31ROR09, CHEBI:40538, NSC-8046, DTXCID201839, alpha Aminotoluene, RefChem:5598, CHEBI:22531, 202-854-1, 1-phenylmethanamine, Phenylmethylamine, N-Benzylamine, benzyl amine, a-Aminotoluene, .omega.-Aminotoluene, benzyl-amine, 1utj, 1utn, 2bza, NSC 8046, .alpha.-Aminotoluene, TOLUENE,ALPHA-AMINO, CHEMBL522, Benzene, ethenyl-, polymer with ar-ethenylbenzenemethanamine, ABN, Lacosamide EP Impurity J
- Molecular formula
- C7H9N
- Empirical formula
- C7H9N
- Molecular weight
- 107.15 g/mol
- Exact mass
- 107.07350
- CAS number
- 100-46-9
- PubChem CID
- 7504
- Canonical SMILES
- C1=CC=C(C=C1)CN
- Isomeric SMILES
- C1=CC=C(C=C1)CN
- InChI
- InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
- InChIKey
- WGQKYBSKWIADBV-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Colorless liquid[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source – Benzylamine is a colorless to light yellow liquid with a strong odor of ammonia. Floats and mixes with 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. – CBI [2] EPA Chemical Data Reporting (CDR) – COLOURLESS-TO-YELLOW LIQUID. [3] ILO-WHO International Chemical Safety Cards (ICSCs) –shown Colorless liquid [4] Hazardous Substances Data Bank (HSDB)cites Heuer L; Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (2008). New York, NY: John Wiley & Sons; Benzylamine. Online Posting Date: July 15, 2006. – Light amber liquid [4] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 140 - Odor
- Ammonia-like odor[4]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source –shown Ammonia-like odor [4] Hazardous Substances Data Bank (HSDB)cites Heuer L; Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (2008). New York, NY: John Wiley & Sons; Benzylamine. Online Posting Date: July 15, 2006. – Weak amine-like odor [4] Hazardous Substances Data Bank (HSDB)cites Heuer L; Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (2008). New York, NY: John Wiley & Sons; Benzylamine. Online Posting Date: July 15, 2006. - Melting point
- 10 °C[3]
2 values
Sources disagree; from ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative.
Value As written Source −46 °C -51 °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. 10 °Cshown 10 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Boiling point
- 184.5 °C (364.1 °F) at 760 mmHg (USCG, 1999)[1]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 184.5 °Cshown 364.1 °F at 760 mmHg (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. 185 °C 185 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) 185 °C 185 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy - Density
- Density = 0.9272 at 86.6 °C/4 °C[4]
4 values
Only one source reports it.
Value As written Source – 0.98 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. 0.9272 g/mLshown Density = 0.9272 at 86.6 °C/4 °C [4] Hazardous Substances Data Bank (HSDB)cites Heuer L; Ullmann's Encyclopedia of Industrial Chemistry. 7th ed. (2008). New York, NY: John Wiley & Sons; Benzylamine. Online Posting Date: July 15, 2006. – Relative density (water = 1): 0.98 [3] ILO-WHO International Chemical Safety Cards (ICSCs) – 0.983 @ 19°C [5] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- Solubility in water: miscible[3]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source – In water, 1.00X10+6 mg/L at 20 °C (miscible) [4] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) –shown Solubility in water: miscible [3] ILO-WHO International Chemical Safety Cards (ICSCs) - log P
- 1.09[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source – log Kow = 1.09 [4] 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. 32 –shown 1.09 [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Vapor pressure
- 0.662 mmHg at 25 °C[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source 0.662 mmHgshown 0.662 mm Hg at 25 °C [4] Hazardous Substances Data Bank (HSDB)cites Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1997) 0.65 mmHg Vapor pressure, Pa at 25 °C: 87 [3] ILO-WHO International Chemical Safety Cards (ICSCs) 0.653 mmHg 0.653 [mm Hg] @25 °C [5] 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
- 76 °C (168 °F, USCG 1999)[1]
3 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source 76 °Cshown 168 °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. 65 °C 65 °C (149 °F) - closed cup [4] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich Corp; Safety Data Sheet for Benzylamine (Product Number: B16305) Version 3.0 (August 21, 2009). Available from, as of June 15, 2010: https://www.sigmaaldrich.com 60 °C 60 °C [3] ILO-WHO International Chemical Safety Cards (ICSCs) - Autoignition temperature
- 405 °C (761 °F)[4]
- Viscosity
- 1.78 mPa-s at 21.2 °C, 0.295 mPa-s at 178.2 °C[4]
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
- 8
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0.14
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- TPSA (Ų)
- 26
- Formal charge
- 0
- XLogP3
- 1.1 PubChem
- Complexity
- 55 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C78.46%
- H8.47%
- N13.07%
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
- 1.15 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.71 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.22 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 107.16
- log P ≤ 5 (Crippen): 1.15
- 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 [6].
- Corrosive
- Harmful or irritant
- H302Harmful if swallowed
- H312Harmful in contact with skin
- H314Causes severe skin burns and eye damage
Precautionary statements: P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, P501
View all classifications (3)
- [6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH302, H312, H314
- [7] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.2% (1 of 518) of reports.
- [7] European Chemicals Agency (ECHA) · 518 reports · DangerH302, H312, H314, H318
First aid
- Inhalation: Remove victim from exposure; if breathing is difficult, administer oxygen; if breathing has stopped, begin artificial respiration. EYES or skin: Wash with copious amounts of water for 15 min. (USCG, 1999)[1]
- Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.[3]
- Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .[3]
- First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[3]
Storage
Incompatibilities
- Violent or explosive reaction with N-chlorosuccinimide[4]
Safety data sheets on the supplier’s page: Smolecule, TimTec, abcr GmbH.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRHuman Metabolome Database (HMDB) (JEOL · 90 MHz · CDCl3) · SpectraBase (BRUKER AC-300)
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · SpectraBase
- 15N NMRSpectraBase
- 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-MS) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-MS)
- MS-MSHuman Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (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 of North America (MoNA) (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · ESI) · MassBank of North America (MoNA) (Thermo Scientific Orbitrap ID-X · LC-ESI-Orbitrap · ESI) · MassBank of North America (MoNA) (Thermo Q Exactive HF · LC-ESI-QFT · positive)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE) · MassBank Europe (HITACHI M-68 · EI-B · POSITIVE) · MassBank Europe (HITACHI RMU-7M · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · Cell)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- Near IRSpectraBase (INSTRUMENT PARAMETERS=INST=BRUKER,RSN=19587,REO=2,CNM=HEI,ZFF=2 · NIR Spectrometer= BRUKER IFS 88)
- Vapor Phase IRSpectraBase (Bruker IFS 85 · Gas-GC)
- RamanSpectraBase (Bio-Rad FTS · 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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [6]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
- [7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [8]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [9]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [11]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [12]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [13]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.