6-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 97746
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: o1c2cc(ccc2nc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)ocn2)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H
• InChIKey: LRXKDMBGOGUYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 6-(Trifluoromethyl)benzo[d]oxazole; 6-(Trifluoromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 1300106-03-9
• PubChem SID: 162104980
• PubChem CID: 70701061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1977122
• LogD (pH = 7.4): 2.1977139
• Log P: 2.1977139
• Molar Refractivity: 38.6968 cm^3
• Polarizability: 14.991244 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%