6-(trifluoromethoxy)-1,2-benzoxazole

• ChemBase ID: 810684
• Molecular Formular: C8H4F3NO2
• Molecular Mass: 203.1180696
• Monoisotopic Mass: 203.01941303
• SMILES: c12oncc1ccc(c2)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)onc2)(F)F
• InChI: InChI=1S/C8H4F3NO2/c9-8(10,11)13-6-2-1-5-4-12-14-7(5)3-6/h1-4H
• InChIKey: OGTUBYBBEZOFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-1,2-benzoxazole
• IUPAC Traditional name: 6-(trifluoromethoxy)-1,2-benzoxazole
• Synonyms: 6-TRIFLUOROMETHOXY-1,2-BENZISOXAZOLE

Database IDs

• CAS Number: 1060802-91-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7877805
• LogD (pH = 7.4): 2.7877808
• Log P: 2.7877808
• Molar Refractivity: 36.898 cm^3
• Polarizability: 15.787125 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%