3-(chloromethyl)-5-(4-methylphenyl)-1,2-oxazole

• ChemBase ID: 115253
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(cc(no1)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCc1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10ClNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)13-14-11/h2-6H,7H2,1H3
• InChIKey: QCTXUUBTLPQWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09749395
• PubChem SID: 162100279
• PubChem CID: 33676718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0871525
• LogD (pH = 7.4): 3.087153
• Log P: 3.087153
• Molar Refractivity: 56.8996 cm^3
• Polarizability: 22.681227 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.359

Product Information

• Purity: 95+%