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

• ChemBase ID: 115872
• Molecular Formular: C10H7ClFNO
• Molecular Mass: 211.6200832
• Monoisotopic Mass: 211.02001975
• SMILES: n1c(occ1CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7ClFNO/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: GVPZSTFLDSJXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22091-39-0
• MDL Number: MFCD08276487
• PubChem SID: 162100942
• PubChem CID: 16038260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7513223
• LogD (pH = 7.4): 2.7513235
• Log P: 2.7513235
• Molar Refractivity: 61.4301 cm^3
• Polarizability: 19.950846 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.196
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%; 95+%; 98%