1.0 2010-04-08 22:10:14 UTC 2019-11-26 03:07:01 UTC FDB012548 Benzenepropanenitrile Constituent of Brassica napus (rape seed) and Nasturtium officinale (water cress). Benzenepropanenitrile is found in brassicas, herbs and spices, and white mustard. (2-Cyanoethyl)benzene β-phenyl propionitrile β-phenylethyl cyanide β-phenylpropionitrile 1-Cyano-2-phenylethane 2-Phenylethyl cyanide 3-Phenylpropanenitrile 3-Phenylpropanonitril 3-Phenylpropionitrile 3-Phenylpropiononitrile Benzenepropanenitrile Benzenepropanitrile Benzenepropionitrile beta-Phenyl propionitrile beta-Phenylethyl cyanide beta-Phenylpropionitrile Hydrocinnamique nitrile Hydrocinnamonitrile Phenethyl cyanide Phenylpropionitrile C9H9N 131.1745 131.073499293 3-phenylpropanenitrile benzylacetonitrile 645-59-0 N#CCCC1=CC=CC=C1 InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 ACRWYXSKEHUQDB-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Hydrocarbon derivatives Nitriles Organopnictogen compounds Aromatic homomonocyclic compound Carbonitrile Hydrocarbon derivative Monocyclic benzene moiety Nitrile Organic nitrogen compound Organonitrogen compound Organopnictogen compound benzenes nitrile Liquid logp 1.94 ALOGPS logs -1.79 ALOGPS solubility 2.15e+00 g/l ALOGPS melting_point -1 oC logp 2.11 ChemAxon iupac 3-phenylpropanenitrile ChemAxon average_mass 131.1745 ChemAxon mono_mass 131.073499293 ChemAxon smiles N#CCCC1=CC=CC=C1 ChemAxon formula C9H9N ChemAxon inchi InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 ChemAxon inchikey ACRWYXSKEHUQDB-UHFFFAOYSA-N ChemAxon polar_surface_area 23.79 ChemAxon refractivity 40.95 ChemAxon polarizability 14.84 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6503 Specdb::MsIr 6504 Specdb::CMs 24228 Specdb::CMs 26904 Specdb::CMs 101572 Specdb::CMs 149557 Specdb::NmrOneD 125098 Specdb::NmrOneD 125099 Specdb::NmrOneD 125100 Specdb::NmrOneD 125101 Specdb::NmrOneD 125102 Specdb::NmrOneD 125103 Specdb::NmrOneD 125104 Specdb::NmrOneD 125105 Specdb::NmrOneD 125106 Specdb::NmrOneD 125107 Specdb::NmrOneD 125108 Specdb::NmrOneD 125109 Specdb::NmrOneD 125110 Specdb::NmrOneD 125111 Specdb::NmrOneD 125112 Specdb::NmrOneD 125113 Specdb::NmrOneD 125114 Specdb::NmrOneD 125115 Specdb::NmrOneD 125116 Specdb::NmrOneD 125117 Specdb::MsMs 67950 Specdb::MsMs 67951 Specdb::MsMs 67952 Specdb::MsMs 125868 Specdb::MsMs 125869 Specdb::MsMs 125870 Specdb::MsMs 2824429 Specdb::MsMs 2824430 Specdb::MsMs 2824431 Specdb::MsMs 2855158 Specdb::MsMs 2855159 Specdb::MsMs 2855160 HMDB34236 #<Reference:0x000055ce304387b8> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Herbs and Spices Unknown generic White mustard Type 1 specific Sinapis alba 3728