3-(chloromethyl)-5-phenyl-1,2-oxazole

• ChemBase ID: 92528
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: n1c(cc(c2ccccc2)o1)CCl
• Canonical SMILES: ClCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H8ClNO/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: MLJJRVMANUGETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-phenyl-1,2-oxazole
• Synonyms: 3-(chloromethyl)-5-phenylisoxazole; 3-(Chloromethyl)-5-phenylisoxazole 97%

Database IDs

• CAS Number: 14731-10-3
• MDL Number: MFCD01444154
• PubChem SID: 162079226
• PubChem CID: 1484769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5737312
• LogD (pH = 7.4): 2.5737317
• Log P: 2.5737317
• Molar Refractivity: 51.8584 cm^3
• Polarizability: 20.917427 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-49.5°C; 49 - 51°C
• Partition Coefficient: 3.061
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%; 95+%; 97%