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

• ChemBase ID: 306883
• Molecular Formular: C11H9ClFNO
• Molecular Mass: 225.6466632
• Monoisotopic Mass: 225.03566981
• SMILES: c1(nc(c(o1)C)CCl)c1c(F)cccc1
• Canonical SMILES: ClCc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C11H9ClFNO/c1-7-10(6-12)14-11(15-7)8-4-2-3-5-9(8)13/h2-5H,6H2,1H3
• InChIKey: FPUOUVIUAUPHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 671215-76-2
• MDL Number: MFCD05864508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9508827
• LogD (pH = 7.4): 2.9508846
• Log P: 2.9508846
• Molar Refractivity: 66.5798 cm^3
• Polarizability: 21.712227 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%