2-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 294099
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: FC(F)(F)c1nc2c(o1)cccc2
• Canonical SMILES: FC(c1nc2c(o1)cccc2)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
• InChIKey: PXCLUIRANQLJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 2-(Trifluoromethyl)benzo[d]oxazole; 2-trifluoromethylbenzoxazole

Database IDs

• CAS Number: 2008-04-0
• MDL Number: MFCD00480774
• PubChem SID: 180679630
• PubChem CID: 13278508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5752587
• LogD (pH = 7.4): 2.5752587
• Log P: 2.5752587
• Molar Refractivity: 38.174 cm^3
• Polarizability: 15.000337 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%