Benzyl cyanide

C₈H₇NCAS 140-29-4117.15 g/mol

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Properties

Molecular formula: C₈H₇N
Molar mass: 117.15 g/mol
Exact mass: 117.0578 Da
Density: 1.0214 g/mL (at 15 °C)
Melting point: −23.8 °C
Boiling point: 233.5 °C
Flash point: 102 °C (closed cup)
Water solubility: 100 mg/L (25 °C)
logP: 1.75Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed88% of notifiers
H302 Harmful if swallowed12% of notifiers
H311 Toxic in contact with skin100% of notifiers
H330 Fatal if inhaled100% of notifiers

Aggregated from 1,715 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

140-29-4

SMILES

N#CCc1ccccc1

InChIKey

SUSQOBVLVYHIEX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

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Names and synonyms

15 names · show all

Benzeneacetonitrile
Acetonitrile, phenyl-
Benzyl nitrile
ω-Cyanotoluene
Phenylacetonitrile
α-Tolunitrile
α-Cyanotoluene
2-Phenylacetonitrile
(Cyanomethyl)benzene
Phenacetonitrile
α-Phenylacetonitrile
2-Phenylethanenitrile
NSC 118418
NSC 3407
Benzeneethanenitrile

Reactions

BENZYL CYANIDE (α-Tolunitrile)product

Work with Benzyl cyanide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Benzylphenylacetonitrile101096-72-481 % similar 1,4-Benzenediacetonitrile622-75-378 % similar 4-Biphenylacetonitrile31603-77-773 % similar 1,3-Benzenediacetonitrile626-22-271 % similar 4-Phenoxyphenylacetonitrile92163-15-064 % similar 4-Benzyloxyphenylacetonitrile838-96-063 % similar (3-Methylphenyl)acetonitrile2947-60-662 % similar Pyridin-4-yl-acetonitrile13121-99-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methylbenzonitrile104-85-8 Indole120-72-9 4-Ethynylaniline14235-81-5 2-Methylbenzonitrile529-19-1 3-Ethynylaniline54060-30-9 3-Methylbenzonitrile620-22-4

Elsewhere

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