1.0 2016-10-03 18:32:56 UTC 2020-04-22 15:48:39 UTC BMDB0012133 BMDB12133 1,2-Benzoquinone 1,2-Benzoquinone, also known as catechol quinone or O-quinone, belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. 1,2-Benzoquinone is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Benzoquinone 3,5-Cyclohexadiene-1,2-dione Catechol quinone Cyclohexa-3,5-diene-1,2-dione O-Benzoquinone O-Quinone Ortho-benzoquinone 3,5-Cyclohexadiene-1,2-dione (9ci) benzo-1,2-Quinone 1,2-Benzoquinone C6H4O2 108.0948 108.021129372 cyclohexa-3,5-diene-1,2-dione o-quinone 583-63-1 O=C1C=CC=CC1=O InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H WOAHJDHKFWSLKE-UHFFFAOYSA-N belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds O-benzoquinones Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Hydrocarbon derivative O-benzoquinone Organic oxide Aliphatic homomonocyclic compounds a small molecule benzoquinone Solid logp 0.86 ALOGPS logs -0.83 ALOGPS logp 1.33 ChemAxon pka_strongest_basic -8.7 ChemAxon iupac cyclohexa-3,5-diene-1,2-dione ChemAxon average_mass 108.0948 ChemAxon mono_mass 108.021129372 ChemAxon smiles O=C1C=CC=CC1=O ChemAxon formula C6H4O2 ChemAxon inchi InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H ChemAxon inchikey WOAHJDHKFWSLKE-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 31.18 ChemAxon polarizability 9.73 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 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::MsMs 51237 Specdb::MsMs 51238 Specdb::MsMs 51239 Specdb::MsMs 116433 Specdb::MsMs 116434 Specdb::MsMs 116435 Specdb::MsMs 2720379 Specdb::MsMs 2720380 Specdb::MsMs 2720381 Specdb::MsMs 2958117 Specdb::MsMs 2958118 Specdb::MsMs 2958119 Specdb::NmrOneD 95478 Specdb::NmrOneD 95479 Specdb::NmrOneD 95480 Specdb::NmrOneD 95481 Specdb::NmrOneD 95482 Specdb::NmrOneD 95483 Specdb::NmrOneD 95484 Specdb::NmrOneD 95485 Specdb::NmrOneD 95486 Specdb::NmrOneD 95487 Specdb::NmrOneD 95488 Specdb::NmrOneD 95489 Specdb::NmrOneD 95490 Specdb::NmrOneD 95491 Specdb::NmrOneD 95492 Specdb::NmrOneD 95493 Specdb::NmrOneD 95494 Specdb::NmrOneD 95495 Specdb::NmrOneD 95496 Specdb::NmrOneD 95497 Specdb::MsIr 2640 Specdb::MsIr 2641 Specdb::CMs 21715 Specdb::CMs 150163 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 C02351 FDB004549 10941 17253 11421 CPD-385 1,2-Benzoquinone Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828