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

• ChemBase ID: 306885
• Molecular Formular: C11H9ClFNO
• Molecular Mass: 225.6466632
• Monoisotopic Mass: 225.03566981
• SMILES: n1c(oc(c1CCl)C)c1ccc(cc1)F
• Canonical SMILES: ClCc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C11H9ClFNO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
• InChIKey: AHJILHLRJFFFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(4-fluorophenyl)-5-methyl-1,3-oxazole; 4-CHLOROMETHYL-2-(4-FLUORO-PHENYL)-5-METHYL-OXAZOLE

Database IDs

• CAS Number: 625826-69-9
• MDL Number: MFCD05864510

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9508798
• LogD (pH = 7.4): 2.9508846
• Log P: 2.9508846
• Molar Refractivity: 66.5798 cm^3
• Polarizability: 21.704538 Å^3
• Polar Surface Area: 26.03 Å^2

PROPERTIES

Product Information

• Purity: 98%