methyl 4-(4-chlorophenyl)-1,2-oxazole-5-carboxylate

• ChemBase ID: 291383
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: O=C(c1c(c2ccc(Cl)cc2)cno1)OC
• Canonical SMILES: COC(=O)c1oncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-15-11(14)10-9(6-13-16-10)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: QCVYAVASMNNCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorophenyl)-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 4-(4-chlorophenyl)-1,2-oxazole-5-carboxylate
• Synonyms: Methyl 4-(4-chlorophenyl)isoxazole-5-carboxylate

Database IDs

• CAS Number: 1072944-87-6
• MDL Number: MFCD11504938
• PubChem SID: 180676914
• PubChem CID: 46739127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5125394
• LogD (pH = 7.4): 2.5125394
• Log P: 2.5125394
• Molar Refractivity: 59.3438 cm^3
• Polarizability: 23.58883 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%