1.0 2016-09-30 22:53:04 UTC 2020-04-22 15:10:20 UTC BMDB0002237 BMDB02237 3,4-Dimethylbenzoic acid 1-Carboxy-3,4-dimethylbenzene 3,4-Dimethylbenzoate C9H10O2 150.1745 150.068079564 3,4-dimethylbenzoic acid 3,4-dimethylbenzoic acid 619-04-5 CC1=C(C)C=C(C=C1)C(O)=O InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) OPVAJFQBSDUNQA-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds o-Xylenes Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives O-xylene Organic oxide Organic oxygen compound Organooxygen compound Xylene Aromatic homomonocyclic compounds dimethylbenzoic acid Solid melting_point 165 °C water_solubility 0.129 mg/mL logp 2.28 ALOGPS logs -2.28 ALOGPS logp 2.66 ChemAxon pka_strongest_acidic 4.27 ChemAxon iupac 3,4-dimethylbenzoic acid ChemAxon average_mass 150.1745 ChemAxon mono_mass 150.068079564 ChemAxon smiles CC1=C(C)C=C(C=C1)C(O)=O ChemAxon formula C9H10O2 ChemAxon inchi InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) ChemAxon inchikey OPVAJFQBSDUNQA-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 43.4 ChemAxon polarizability 16.15 ChemAxon rotatable_bond_count 1 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::CMs 23656 Specdb::CMs 38337 Specdb::CMs 135319 Specdb::CMs 143053 Specdb::MsIr 1701 Specdb::MsIr 1702 Specdb::MsIr 1703 Specdb::MsMs 51321 Specdb::MsMs 51322 Specdb::MsMs 51323 Specdb::MsMs 163692 Specdb::MsMs 163693 Specdb::MsMs 163694 Specdb::MsMs 1471505 Specdb::MsMs 1471506 Specdb::MsMs 1471507 Specdb::MsMs 1471508 Specdb::MsMs 1471509 Specdb::MsMs 1471510 Specdb::MsMs 1471511 Specdb::MsMs 1471512 Specdb::MsMs 1471513 Specdb::MsMs 1474873 Specdb::MsMs 1474874 Specdb::MsMs 1474875 Specdb::MsMs 1474876 Specdb::MsMs 1474877 Specdb::MsMs 1474878 Specdb::MsMs 1474879 Specdb::MsMs 1474880 Specdb::MsMs 1474881 Specdb::MsMs 1474882 11576 FDB008869 12073 C00058147 64818 6565 Mizorogi, Tsutomu; Nakayama, Mikitake. Di- or trimethylbenzoic acid. Jpn. Tokkyo Koho (1971), 3 pp.