1.0 2010-04-08 22:15:00 UTC 2019-11-26 03:18:53 UTC FDB020403 4-Acetyl-2(3H)-benzoxazolone Found in kernels of Zea mays (sweet corn) 4-Acetylbenzoxazolin-2-one C9H7NO3 177.1568 177.042593095 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one 4-acetyl-3H-1,3-benzoxazol-2-one 70735-79-4 CC(=O)C1=C2NC(=O)OC2=CC=C1 InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) FZAQRVWPQCXSPC-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Benzoxazolones Organic compounds Organoheterocyclic compounds Benzoxazoles Benzoxazolones Aromatic heteropolycyclic compounds Acetophenones Aryl alkyl ketones Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxazoles Vinylogous amides Acetophenone Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Azacycle Azole Benzenoid Benzoxazolone Heteroaromatic compound Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazole Vinylogous amide logp 1.02 ALOGPS logs -1.91 ALOGPS solubility 2.20e+00 g/l ALOGPS melting_point Mp 217-218° logp 0.89 ChemAxon pka_strongest_acidic 9.09 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one ChemAxon average_mass 177.1568 ChemAxon mono_mass 177.042593095 ChemAxon smiles CC(=O)C1=C2NC(=O)OC2=CC=C1 ChemAxon formula C9H7NO3 ChemAxon inchi InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) ChemAxon inchikey FZAQRVWPQCXSPC-UHFFFAOYSA-N ChemAxon polar_surface_area 55.4 ChemAxon refractivity 46.67 ChemAxon polarizability 16.79 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19770 Specdb::CMs 135361 Specdb::CMs 143095 Specdb::MsIr 9047 Specdb::MsIr 9048 Specdb::MsIr 9049 Specdb::MsMs 310003 Specdb::MsMs 310004 Specdb::MsMs 310005 Specdb::MsMs 354574 Specdb::MsMs 354575 Specdb::MsMs 354576 Specdb::MsMs 2251617 Specdb::MsMs 2450161 Specdb::MsMs 2450162 Specdb::MsMs 2450163 Specdb::MsMs 2488104 Specdb::MsMs 2488105 Specdb::MsMs 2488106 Specdb::NmrOneD 42302 Specdb::NmrOneD 42303 Specdb::NmrOneD 42304 Specdb::NmrOneD 42305 Specdb::NmrOneD 42306 Specdb::NmrOneD 42307 Specdb::NmrOneD 42308 Specdb::NmrOneD 42309 Specdb::NmrOneD 42310 Specdb::NmrOneD 42311 Specdb::NmrOneD 42312 Specdb::NmrOneD 42313 Specdb::NmrOneD 42314 Specdb::NmrOneD 42315 Specdb::NmrOneD 42316 Specdb::NmrOneD 42317 Specdb::NmrOneD 42318 Specdb::NmrOneD 42319 Specdb::NmrOneD 42320 Specdb::NmrOneD 42321 HMDB40612 #<Reference:0x000055ce31666048> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Corn Type 1 specific Zea mays 4577 2.7 2.7 2.7 mg/100 g Fats and oils Unknown generic