2-(chloromethyl)-5,6-difluoro-1,3-benzoxazole

• ChemBase ID: 803361
• Molecular Formular: C8H4ClF2NO
• Molecular Mass: 203.5732664
• Monoisotopic Mass: 202.99494787
• SMILES: c12oc(nc1cc(c(c2)F)F)CCl
• Canonical SMILES: ClCc1oc2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H4ClF2NO/c9-3-8-12-6-1-4(10)5(11)2-7(6)13-8/h1-2H,3H2
• InChIKey: HZCCRKFDWSPHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,6-difluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-(chloromethyl)-5,6-difluoro-1,3-benzoxazole
• Synonyms: 2-(CHLOROMETHYL)-5,6-DIFLUORO-1,3-BENZOXAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2656772
• LogD (pH = 7.4): 2.265678
• Log P: 2.265678
• Molar Refractivity: 42.3498 cm^3
• Polarizability: 16.994276 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%