5-(chloromethyl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole

• ChemBase ID: 801797
• Molecular Formular: C11H7ClF3NO
• Molecular Mass: 261.6275896
• Monoisotopic Mass: 261.01682619
• SMILES: o1nc(c(c1CCl)C(F)(F)F)c1ccccc1
• Canonical SMILES: ClCc1onc(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H7ClF3NO/c12-6-8-9(11(13,14)15)10(16-17-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: MSJMQJQNXICGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole
• Synonyms: 5-(CHLOROMETHYL)-3-PHENYL-4-(TRIFLUOROMETHYL)ISOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7559586
• LogD (pH = 7.4): 3.7559586
• Log P: 3.7559586
• Molar Refractivity: 57.9823 cm^3
• Polarizability: 22.076283 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%