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

• ChemBase ID: 83166
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: n1c(c2ccc(cc2)OC)c(c(o1)C)C(=O)Cl
• Canonical SMILES: COc1ccc(cc1)c1noc(c1C(=O)Cl)C
• InChI: InChI=1S/C12H10ClNO3/c1-7-10(12(13)15)11(14-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3
• InChIKey: FABGSPUDPOKWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 465514-03-8
• MDL Number: MFCD03407359
• PubChem SID: 162070285
• PubChem CID: 2779766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6036685
• LogD (pH = 7.4): 2.6036694
• Log P: 2.6036694
• Molar Refractivity: 64.9918 cm^3
• Polarizability: 25.315018 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%