1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:10 UTC FDB010823 5-Chloro-6-methoxy-2(3H)-benzoxazolone Isolated from corn shoots and leaves. 5-Chloro-6-methoxy-2(3H)-benzoxazolone is found in cereals and cereal products. 5-Chloro-6-methoxy-2-benzoxazolinone 5-Chloro-6-methoxy-2(3H)-benzoxazolone C8H6ClNO3 199.591 199.00362077 5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one 5-chloro-6-methoxy-3H-1,3-benzoxazol-2-one COC1=C(Cl)C=C2NC(=O)OC2=C1 InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11) QQQYQWNSMUHSCK-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 Alkyl aryl ethers Anisoles Aryl chlorides Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxazoles Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Azole Benzenoid Benzoxazolone Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazole logp 2.01 ALOGPS logs -1.98 ALOGPS solubility 2.11e+00 g/l ALOGPS logp 1.78 ChemAxon pka_strongest_acidic 9.56 ChemAxon pka_strongest_basic -1.9 ChemAxon iupac 5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one ChemAxon average_mass 199.591 ChemAxon mono_mass 199.00362077 ChemAxon smiles COC1=C(Cl)C=C2NC(=O)OC2=C1 ChemAxon formula C8H6ClNO3 ChemAxon inchi InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11) ChemAxon inchikey QQQYQWNSMUHSCK-UHFFFAOYSA-N ChemAxon polar_surface_area 47.56 ChemAxon refractivity 47.53 ChemAxon polarizability 17.87 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21271 Specdb::CMs 174634 Specdb::MsIr 5743 Specdb::MsIr 5744 Specdb::MsIr 5745 Specdb::NmrOneD 115618 Specdb::NmrOneD 115619 Specdb::NmrOneD 115620 Specdb::NmrOneD 115621 Specdb::NmrOneD 115622 Specdb::NmrOneD 115623 Specdb::NmrOneD 115624 Specdb::NmrOneD 115625 Specdb::NmrOneD 115626 Specdb::NmrOneD 115627 Specdb::NmrOneD 115628 Specdb::NmrOneD 115629 Specdb::NmrOneD 115630 Specdb::NmrOneD 115631 Specdb::NmrOneD 115632 Specdb::NmrOneD 115633 Specdb::NmrOneD 115634 Specdb::NmrOneD 115635 Specdb::NmrOneD 115636 Specdb::NmrOneD 115637 Specdb::MsMs 43932 Specdb::MsMs 43933 Specdb::MsMs 43934 Specdb::MsMs 160167 Specdb::MsMs 160168 Specdb::MsMs 160169 Specdb::MsMs 2734328 Specdb::MsMs 2734329 Specdb::MsMs 2734330 Specdb::MsMs 2972043 Specdb::MsMs 2972044 Specdb::MsMs 2972045 HMDB32846 #<Reference:0x000055ce32f37428> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic