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

• ChemBase ID: 83172
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: n1coc(c1C(=O)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ocnc1C(=O)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-15-8-4-2-7(3-5-8)10-9(11(12)14)13-6-16-10/h2-6H,1H3
• InChIKey: PPOMWXKXWCMFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 465514-15-2
• MDL Number: MFCD03659712
• PubChem SID: 162070291
• PubChem CID: 2779785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9014553
• LogD (pH = 7.4): 1.9014553
• Log P: 1.9014553
• Molar Refractivity: 58.987 cm^3
• Polarizability: 23.564283 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true