2-chloro-4-(trifluoromethyl)-1,3-oxazole

• ChemBase ID: 813735
• Molecular Formular: C4HClF3NO
• Molecular Mass: 171.5050496
• Monoisotopic Mass: 170.969876
• SMILES: o1c(nc(c1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1coc(n1)Cl)(F)F
• InChI: InChI=1S/C4HClF3NO/c5-3-9-2(1-10-3)4(6,7)8/h1H
• InChIKey: KKGQUKSJHXXOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)-1,3-oxazole
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)-1,3-oxazole
• Synonyms: 2-chloro-4-(trifluoromethyl)oxazole

Database IDs

• CAS Number: 1060816-15-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0928504
• LogD (pH = 7.4): 2.0928504
• Log P: 2.0928504
• Molar Refractivity: 27.395 cm^3
• Polarizability: 10.167066 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%