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

• ChemBase ID: 252424
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: c1(oc(nc1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1ncc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFNO/c11-5-10-13-6-9(14-10)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: MZRZFKJAXITFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444316
• PubChem SID: 164308334
• PubChem CID: 16227214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2854726
• LogD (pH = 7.4): 2.285474
• Log P: 2.285474
• Molar Refractivity: 51.1914 cm^3
• Polarizability: 20.597673 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%