Benzonitrile

Athanor · official

C₇H₅N · 103.12 g/mol

Also called phenyl cyanide, cyanobenzene

Reagents Rings Solvents

Open in Athanor

Drawn from its SMILES with RDKit

WarningHarmful if swallowed · Harmful in contact with skin

Names and identifiers

IUPAC name: benzonitrile
Synonyms: phenyl cyanide, cyanobenzene, Phenyl cyanide
+ 37 more
Cyanobenzene, Benzenenitrile, Benzoic acid nitrile, Benzene, cyano-, Benzenecarbonitrile, Phenylcyanide, Fenylkyanid, DTXSID7021491, 9V9APP5H5S, C6H5-CN, NSC-8039, DTXCID001491, CHEBI:27991, RefChem:5590, benzonitrile;phenyl cyanide, 202-855-7, Fenylkyanid [Czech], NSC 8039, MFCD00001770, UN2224, AI3-24184, Benzonitrile [UN2224] [Poison], 4-cyanobenzene, CAS-100-47-0, HSDB 45, CCRIS 3184, EINECS 202-855-7, UNII-9V9APP5H5S, benzo nitrile, benzonitrile solvent, WLN: NCR, BENZONITRILE [MI], bmse000284, BENZONITRILE [HSDB], EC 202-855-7, SCHEMBL2015, SCHEMBL2993
Molecular formula: C₇H₅N
Empirical formula: C₇H₅N
Molecular weight: 103.12 g/mol
Exact mass: 103.04220
CAS number: 100-47-0
PubChem CID: 7505
Canonical SMILES: C1=CC=C(C=C1)C#N
Isomeric SMILES: C1=CC=C(C=C1)C#N
InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Colorless oil[3]
3 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Benzonitrile appears as a clear colorless liquid with an almond-like odor. Flash point 161 °F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals. [1] CAMEO Chemicals
– COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown Colorless oil [3] 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. 137
Melting point: -12.8 °C[2]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
−13 °C 9 °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.
−12.8 °Cshown -12.8 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
−12.8 °C -12.8 °C [4] PAC Chemical Database, U.S. Department of Energy
Boiling point: 190.7 °C[2]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
190.7 °C 375.3 °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.
190.7 °Cshown 190.7 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
191 °C 191 °C @760 [mm Hg] [4] PAC Chemical Database, U.S. Department of Energy
Density: 1.01 @ 15°C[4]
3 values
3 of 3 sources agree on it (most common value).
Value As written Source
– 1.01 at 77 °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.
– Relative density (water = 1): 1.0 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown 1.01 @ 15°C [4] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water, g/100ml at 22 °C: 0.1-0.5 (poor)[2]
3 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– 1 to 5 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, 2000 mg/L at 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 594
–shown Solubility in water, g/100ml at 22 °C: 0.1-0.5 (poor) [2] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 1.56[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 1.56 [3] 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. 27
–shown 1.56 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Vapor pressure: 0.768 mmHg at 25 °C[3]
6 values
3 of 4 sources agree on it (most common value).
Value As written Source
1 mmHg 1 mmHg at 82.8 °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 131.5 °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.
10 mmHg 10 mmHg at 156.6 °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.
0.768 mmHgshown 0.768 mm Hg at 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.77 mmHg Vapor pressure, Pa at 25 °C: 102 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
0.768 mmHg 0.768 [mm Hg] @25 °C [4] PAC Chemical Database, U.S. Department of Energy
Flash point: 72 °C (161 °F, NTP 1992)[1]
3 values
Sources disagree; from CAMEO Chemicals, the most authoritative.
Value As written Source
72 °Cshown 161 °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.
70 °C 70 °C (158 def F) (Closed cup) [3] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Benzonitrile. Product Number: 294098, Version 5.1 (Revision Date 07/03/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html
75 °C 75 °C c.c. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Autoignition temperature: 550 °C[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
550 °C 550 °C [3] Hazardous Substances Data Bank (HSDB)cites Pohanish, R.P. (ed). Sittig's Handbook of Toxic and Hazardous Chemical Carcinogens 6th Edition Volume 1: A-K,Volume 2: L-Z. William Andrew, Waltham, MA 2012, p. 358
550 °Cshown 550 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Viscosity: Reported, but no value passed the checks.
The value and why
1.054 centistokes at 100 °F (could not be read; source [3])

Value	As written	Source
–	Benzonitrile appears as a clear colorless liquid with an almond-like odor. Flash point 161 °F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals.	[1] CAMEO Chemicals
–	COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	Colorless oil	[3] 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. 137

Value	As written	Source
−13 °C	9 °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.
−12.8 °Cshown	-12.8 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
−12.8 °C	-12.8 °C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
190.7 °C	375.3 °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.
190.7 °Cshown	190.7 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
191 °C	191 °C @760 [mm Hg]	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.01 at 77 °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.
–	Relative density (water = 1): 1.0	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–shown	1.01 @ 15°C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1 to 5 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, 2000 mg/L at 25 °C	[3] Hazardous Substances Data Bank (HSDB)cites Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 594
–shown	Solubility in water, g/100ml at 22 °C: 0.1-0.5 (poor)	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 1.56	[3] 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. 27
–shown	1.56	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 82.8 °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 131.5 °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.
10 mmHg	10 mmHg at 156.6 °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.
0.768 mmHgshown	0.768 mm Hg at 25 °C	[3] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.77 mmHg	Vapor pressure, Pa at 25 °C: 102	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
0.768 mmHg	0.768 [mm Hg] @25 °C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
72 °Cshown	161 °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.
70 °C	70 °C (158 def F) (Closed cup)	[3] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Benzonitrile. Product Number: 294098, Version 5.1 (Revision Date 07/03/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html
75 °C	75 °C c.c.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
550 °C	550 °C	[3] Hazardous Substances Data Bank (HSDB)cites Pohanish, R.P. (ed). Sittig's Handbook of Toxic and Hazardous Chemical Carcinogens 6th Edition Volume 1: A-K,Volume 2: L-Z. William Andrew, Waltham, MA 2012, p. 358
550 °Cshown	550 °C	[2] 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: 8
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 23.8
Formal charge: 0
XLogP3: 1.6 PubChem
Complexity: 103 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C2v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C81.53%
H4.89%
N13.58%

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: 1.56 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.02 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.38 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 103.12
log P ≤ 5 (Crippen): 1.56
H-bond donors ≤ 5: 0
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

Warning

Harmonized EU classification (CLP Annex VI). Source [5].

Harmful or irritant

H302Harmful if swallowed
H312Harmful in contact with skin

Precautionary statements: P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P501

View all classifications (4)

[5] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · WarningH302, H312
[6] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 1.9% (11 of 575) of reports.
[6] European Chemicals Agency (ECHA) · 575 reports · WarningH302, H312
[3] Hazardous Substances Data Bank (HSDB) · WarningH227, H302, H312, H315, H402

Exposure limits

IDLH: 14 ppm [From IDLH Table: Benzonitrile] (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…[7]
Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.[2]
Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .[2]

Storage

Separated from food and feedstuffs. Well closed. Keep in a well-ventilated room.[2]
Conditions for safe storage, including any incompatibilities: 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. Hygroscopic: Handle and store under inert gas.[3]

Incompatibilities

Strong acids which can liberate hydrogen cyanide. Forms explosive mixture with air.[3]
Incompatible materials: Strong bases, strong oxidizing agents, strong reducing agents, acids, chlorates, nitrates, plastics.[3]

Safety data sheets on the supplier’s page: Thermo Fisher Scientific, Aladdin Scientific, Clinivex.

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]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[4]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[5]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
[6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[7]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[8]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[9]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[10]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[11]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.