4-(chloromethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole

• ChemBase ID: 306887
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: n1c(oc(c1CCl)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc(c(o1)C)CCl
• InChI: InChI=1S/C12H12ClNO2/c1-8-11(7-13)14-12(16-8)9-4-3-5-10(6-9)15-2/h3-6H,7H2,1-2H3
• InChIKey: VWFGBAZRKXYFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole

Database IDs

• CAS Number: 755030-85-4
• MDL Number: MFCD09835601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6505072
• LogD (pH = 7.4): 2.6505115
• Log P: 2.6505115
• Molar Refractivity: 72.8266 cm^3
• Polarizability: 24.530453 Å^3
• Polar Surface Area: 35.26 Å^2