Compound: Phenylacetonitrile
SMILES: N#CCc1ccccc1
InChIKey: SUSQOBVLVYHIEX-UHFFFAOYSA-N
Synonyms: Phenylacetonitrile, Benzeneacetonitrile, 2-Phenylacetonitrile, BENZYL CYANIDE, 140-29-4, alpha-Tolunitrile, Benzyl nitrile, alpha-Cyanotoluene, (Cyanomethyl)benzene, Benzylnitrile, Phenyl acetyl nitrile, Acetonitrile, phenyl-, USAF KF-21, Benzylkyanid, omega-Cyanotoluene, Phenacetonitrile, Acetic acid, phenyl-nitrile, DTXSID2021492, 23G40PRP93, NSC-118418, DTXCID401492, CHEBI:25979, RefChem:6126, TOLUENE, ALPHA-CYANO, 205-410-5, benzylcyanide, Phenyl-acetonitrile, 2-phenylethanenitrile, .omega.-Cyanotoluene, Phenylacetonitrile, liquid, MFCD00001894, .alpha.-Tolunitrile, NSC 118418, .alpha.-Cyanotoluene, 2-phenyl-acetonitrile, Toluene, .alpha.-cyano-, BENZYL CYANIDE-13C, BENZYL-ALPHA-13C CYANIDE, PHENYLACETONITRILE-2,2-D2, BENZYL-D7 CYANIDE, 98 ATOM % D, WLN: NC1R, Benzylkyanid [Czech], Toluene, alpha-cyano-, Phenylacetonitrile (Benzyl Cyanide), CCRIS 4698, HSDB 2103, EINECS 205-410-5, UN2470, enzylcyanide, UNII-23G40PRP93, phenylacetonitile, AI3-04975, phenylacteonitrile, Cyanophenylmethane, alpha -cyano-, alpha -tolunitrile, phenyl acetonitrile, BnCN, alpha -cyanotoluene, benzene acetonitrile, benzene-acetonitrile, alpha-Cyano-Toluene, Benzeneacetonitrile-d5, alpha-phenylacetonitrile, Benzyl cyanide, 98%, Toluene, alpha -cyano-, Benzeneacetonitrile, 9CI, Benzyl cyanide, >=99%, EC 205-410-5, Phenylacetonitrile, liquid [UN2470] [Poison], BENZYL CYANIDE [MI], SCHEMBL37831, BENZYL CYANIDE [HSDB], laquo Omegaraquo -cyanotoluene, SCHEMBL224946, SCHEMBL240583, SCHEMBL941489, SCHEMBL1551979, SCHEMBL1560823, CHEMBL3560735, SCHEMBL17416661, NSC3407, Benzyl cyanide, analytical standard, NSC-3407, QCA53826, VCA02636, Tox21_200217, NSC118418, SBB058386, STL199233, AKOS000118943, UN 2470, NCGC00090854-01, NCGC00090854-02, NCGC00257771-01, CAS-140-29-4, DB-004016, NS00009919, P0128, ST51017243, TRIAMTERENE IMPURITY D [EP IMPURITY], Phenylacetonitrile, liquid [UN2470]  [Poison], Q425620, InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
Theoretical properties:
molecular_formula: C8H7N
molecular_weight: 117.15 g/mol
exact_mass: 117.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless oily liquid
color: Colorless oily liquid
odor: Aromatic odor
boiling_point: 451.4 °F at 760 mmHg (EPA, 1998)
melting_point: -10.8 °F (EPA, 1998)
density: 1.0214 at 59 °F (EPA, 1998) - Denser than water; will sink
solubility: less than 1 mg/mL at 63 °F (NTP, 1992)
flash_point: 215 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 140 °F (EPA, 1998)
Descriptions:
pubchem: Phenylacetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of benzenes. It is functionally related to an acetonitrile.
chebi: A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzyl cyanide (abbreviated BnCN), also known as phenylacetonitrile, is an organic compound with the chemical formula C6H5CH2CN. This colorless oily aromatic liquid is an important precursor to numerous compounds in organic chemistry.
It is also an important pheromone in certain species.