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

• ChemBase ID: 306884
• Molecular Formular: C11H9ClFNO
• Molecular Mass: 225.6466632
• Monoisotopic Mass: 225.03566981
• SMILES: n1c(oc(c1CCl)C)c1cc(F)ccc1
• Canonical SMILES: ClCc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C11H9ClFNO/c1-7-10(6-12)14-11(15-7)8-3-2-4-9(13)5-8/h2-5H,6H2,1H3
• InChIKey: QOZYCDPIFFXHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884504-76-1
• MDL Number: MFCD05864509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9508805
• LogD (pH = 7.4): 2.9508846
• Log P: 2.9508846
• Molar Refractivity: 66.5798 cm^3
• Polarizability: 21.707397 Å^3
• Polar Surface Area: 26.03 Å^2