2-chloro-6-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 801764
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c12oc(nc1ccc(c2)C(F)(F)F)Cl
• Canonical SMILES: Clc1nc2c(o1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H
• InChIKey: OFYJEOJVEQEVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 2-CHLORO-6-(TRIFLUOROMETHYL)-1,3-BENZOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1117282
• LogD (pH = 7.4): 3.1117282
• Log P: 3.1117282
• Molar Refractivity: 43.7227 cm^3
• Polarizability: 17.122593 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%