1.0 2016-09-30 22:30:49 UTC 2020-04-22 15:03:38 UTC BMDB0000444 BMDB00444 3-Furoic acid 3-Carboxyfuran 3-Furancarboxylic acid 3-Furancarboxylate 3-Furoate 3-Furanoate 3-Furanoic acid C5H4O3 112.0835 112.016043994 furan-3-carboxylic acid 3-furoic acid 488-93-7 OC(=O)C1=COC=C1 InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) IHCCAYCGZOLTEU-UHFFFAOYSA-N belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. Organic compounds Organoheterocyclic compounds Furans Furoic acid and derivatives Furoic acids Carboxylic acids Furan-3-carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Aromatic heteromonocyclic compound Carboxylic acid Carboxylic acid derivative Furan-3-carboxylic acid Furan-3-carboxylic acid or derivatives Furoic acid Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Aromatic heteromonocyclic compounds furoic acid Solid melting_point 120 - 122 °C water_solubility 64 mg/mL logp 1.03 HANSCH,C ET AL. (1995) logp 0.75 ALOGPS logs -0.57 ALOGPS logp 0.77 ChemAxon pka_strongest_acidic 4.31 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac furan-3-carboxylic acid ChemAxon average_mass 112.0835 ChemAxon mono_mass 112.016043994 ChemAxon smiles OC(=O)C1=COC=C1 ChemAxon formula C5H4O3 ChemAxon inchi InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7) ChemAxon inchikey IHCCAYCGZOLTEU-UHFFFAOYSA-N ChemAxon polar_surface_area 50.44 ChemAxon refractivity 25.83 ChemAxon polarizability 9.68 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 11839 Specdb::CMs 37539 Specdb::CMs 136694 Specdb::CMs 144428 Specdb::CMs 1062755 Specdb::NmrTwoD 1316 Specdb::MsIr 520 Specdb::MsIr 521 Specdb::MsIr 522 Specdb::MsMs 647 Specdb::MsMs 648 Specdb::MsMs 649 Specdb::MsMs 292132 Specdb::MsMs 292133 Specdb::MsMs 292134 Specdb::MsMs 332239 Specdb::MsMs 332240 Specdb::MsMs 332241 Specdb::MsMs 2246483 Specdb::MsMs 2247784 Specdb::MsMs 2248474 Specdb::MsMs 2249925 Specdb::MsMs 2250437 Specdb::MsMs 2251924 Specdb::MsMs 2333402 Specdb::MsMs 2333403 Specdb::MsMs 2333404 Specdb::MsMs 2631749 Specdb::MsMs 2631750 Specdb::MsMs 2631751 Specdb::NmrOneD 1372 Specdb::NmrOneD 143910 Specdb::NmrOneD 143911 Specdb::NmrOneD 143912 Specdb::NmrOneD 143913 Specdb::NmrOneD 143914 Specdb::NmrOneD 143915 Specdb::NmrOneD 143916 Specdb::NmrOneD 143917 Specdb::NmrOneD 143918 Specdb::NmrOneD 143919 Specdb::NmrOneD 143920 Specdb::NmrOneD 143921 Specdb::NmrOneD 143922 Specdb::NmrOneD 143923 Specdb::NmrOneD 143924 Specdb::NmrOneD 143925 Specdb::NmrOneD 143926 Specdb::NmrOneD 143927 Specdb::NmrOneD 143928 Specdb::NmrOneD 143929 FDB022049 9849 30846 10268 2-Furoic acid 5433 Ghosh, A.; Raha, C. R. Synthesis of 3-furoic acid. Indian Chem. Soc. (1954), 31 461-2.