1.0 2010-04-08 22:10:31 UTC 2019-11-26 03:07:57 UTC FDB013090 4-Chloro-6,7-dimethoxy-2-benzoxazolinone Isolated from light-grown sweet corn shoots (Zea mays). 4-Chloro-6,7-dimethoxy-2-benzoxazolinone is found in cereals and cereal products and fats and oils. 4-Chloro-6,7-dimethoxy-2-benzoxazolinone C9H8ClNO4 229.617 229.014185456 4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one 4-chloro-6,7-dimethoxy-3H-1,3-benzoxazol-2-one COC1=CC(Cl)=C2NC(=O)OC2=C1OC InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12) VTZLLYJSIAQXFJ-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Benzoxazoles Organic compounds Organoheterocyclic compounds Benzoxazoles Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Aryl chlorides Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxazoles Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Azole Benzenoid Benzoxazole Ether Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxazole logp 1.98 ALOGPS logs -2.29 ALOGPS solubility 1.18e+00 g/l ALOGPS logp 1.62 ChemAxon pka_strongest_acidic 9.09 ChemAxon pka_strongest_basic -2.5 ChemAxon iupac 4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one ChemAxon average_mass 229.617 ChemAxon mono_mass 229.014185456 ChemAxon smiles COC1=CC(Cl)=C2NC(=O)OC2=C1OC ChemAxon formula C9H8ClNO4 ChemAxon inchi InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12) ChemAxon inchikey VTZLLYJSIAQXFJ-UHFFFAOYSA-N ChemAxon polar_surface_area 56.79 ChemAxon refractivity 54 ChemAxon polarizability 20.76 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12311 Specdb::CMs 147865 Specdb::MsMs 103749 Specdb::MsMs 103750 Specdb::MsMs 103751 Specdb::MsMs 169869 Specdb::MsMs 169870 Specdb::MsMs 169871 Specdb::MsMs 2697882 Specdb::MsMs 2697883 Specdb::MsMs 2697884 Specdb::MsMs 2984078 Specdb::MsMs 2984079 Specdb::MsMs 2984080 HMDB34577 #<Reference:0x000055ce320de138> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Fats and oils Unknown generic