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

• ChemBase ID: 814244
• Molecular Formular: C5H3ClF3NO
• Molecular Mass: 185.5316296
• Monoisotopic Mass: 184.98552606
• SMILES: o1nc(cc1CCl)C(F)(F)F
• Canonical SMILES: ClCc1onc(c1)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3NO/c6-2-3-1-4(10-11-3)5(7,8)9/h1H,2H2
• InChIKey: SOMUAVBXOGLMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(trifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(trifluoromethyl)-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(trifluoromethyl)isoxazole

Database IDs

• CAS Number: 126572-12-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1087332
• LogD (pH = 7.4): 2.1087332
• Log P: 2.1087332
• Molar Refractivity: 32.8461 cm^3
• Polarizability: 11.7260895 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%