1.0 2011-09-26 22:54:43 UTC 2025-11-19 02:58:35 UTC FDB029701 1-nitro-2-phenylethane Flavouring compound [Flavornet] C8H9NO2 151.165 151.063328534 (2-nitroethyl)benzene β-nitroethyl benzene 6125-24-2 [O-][N+](=O)CCC1=CC=CC=C1 InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 XAWCLWKTUKMCMO-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 C-nitro compounds Hydrocarbon derivatives Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound C-nitro compound Hydrocarbon derivative Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp 2.07 ALOGPS logs -2.56 ALOGPS solubility 4.13e-01 g/l ALOGPS logp 2.04 ChemAxon pka_strongest_acidic 9.21 ChemAxon iupac (2-nitroethyl)benzene ChemAxon average_mass 151.165 ChemAxon mono_mass 151.063328534 ChemAxon smiles [O-][N+](=O)CCC1=CC=CC=C1 ChemAxon formula C8H9NO2 ChemAxon inchi InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 ChemAxon inchikey XAWCLWKTUKMCMO-UHFFFAOYSA-N ChemAxon polar_surface_area 43.14 ChemAxon refractivity 40.95 ChemAxon polarizability 15.21 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1257973 Specdb::MsMs 1257974 Specdb::MsMs 1257975 Specdb::MsMs 1373128 Specdb::MsMs 1373129 Specdb::MsMs 1373130 flower spice