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

• ChemBase ID: 254516
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: n1c(occ1CCl)c1cc(F)ccc1
• Canonical SMILES: ClCc1coc(n1)c1cccc(c1)F
• InChI: InChI=1S/C10H7ClFNO/c11-5-9-6-14-10(13-9)7-2-1-3-8(12)4-7/h1-4,6H,5H2
• InChIKey: AGMLELBIDWXNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971344
• PubChem SID: 164310426
• PubChem CID: 22241447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7513225
• LogD (pH = 7.4): 2.7513235
• Log P: 2.7513235
• Molar Refractivity: 61.4301 cm^3
• Polarizability: 19.95369 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%