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

• ChemBase ID: 117915
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: c1(cc(no1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1noc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFNO/c11-6-9-5-10(14-13-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: KVYCDHSYAUCYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 928796-33-2
• MDL Number: MFCD06805613
• PubChem SID: 162099075
• PubChem CID: 16641473

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.716433
• LogD (pH = 7.4): 2.7164335
• Log P: 2.7164335
• Molar Refractivity: 52.0748 cm^3
• Polarizability: 20.59957 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.214

Product Information

• Purity: 95+%