1.0 2016-09-30 22:54:32 UTC 2020-04-22 15:10:47 UTC BMDB0002359 BMDB02359 Phenylpropiolic acid 3-Phenylpropiolic acid 3-Phenylpropynoic acid beta-Phenylpropargylic acid Phenylacetylene monocarboxylic acid Phenylacetylenecarboxylic acid Phenylpropynoic acid 3-Phenylpropiolate 3-Phenylpropynoate b-Phenylpropargylate b-Phenylpropargylic acid beta-Phenylpropargylate Β-phenylpropargylate Β-phenylpropargylic acid Phenylacetylene monocarboxylate Phenylacetylenecarboxylate Phenylpropynoate Phenylpropiolate 3-Phenyl-2-propynoate 3-Phenyl-2-propynoic acid 3-Phenyl-propiolate 3-Phenyl-propiolic acid Phenyl-(8ci)propiolate Phenyl-(8ci)propiolic acid Phenyl-propiolate Phenyl-propiolic acid Phenylpropioplate Phenylpropioplic acid C9H6O2 146.1427 146.036779436 3-phenylprop-2-ynoic acid phenylpropiolic acid 637-44-5 OC(=O)C#CC1=CC=CC=C1 InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) XNERWVPQCYSMLC-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. Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Aromatic homomonocyclic compounds Solid melting_point 136 - 139 °C logp 1.70 ALOGPS logs -2.87 ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 2.77 ChemAxon iupac 3-phenylprop-2-ynoic acid ChemAxon average_mass 146.1427 ChemAxon mono_mass 146.036779436 ChemAxon smiles OC(=O)C#CC1=CC=CC=C1 ChemAxon formula C9H6O2 ChemAxon inchi InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) ChemAxon inchikey XNERWVPQCYSMLC-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 38.45 ChemAxon polarizability 14.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 1751 Specdb::MsIr 1752 Specdb::CMs 11587 Specdb::CMs 38388 Specdb::CMs 147728 Specdb::NmrTwoD 1817 Specdb::NmrOneD 1880 Specdb::MsMs 2079 Specdb::MsMs 2080 Specdb::MsMs 2081 Specdb::MsMs 291565 Specdb::MsMs 291566 Specdb::MsMs 291567 Specdb::MsMs 331516 Specdb::MsMs 331517 Specdb::MsMs 331518 Specdb::MsMs 2249987 Specdb::MsMs 2250428 Specdb::MsMs 2251976 Specdb::MsMs 2355531 Specdb::MsMs 2355532 Specdb::MsMs 2355533 Specdb::MsMs 2606719 Specdb::MsMs 2606720 Specdb::MsMs 2606721 FDB022977 62682 69475 90355 Phenylpropiolic_acid 6644