2-chloro-7-fluoro-1,3-benzoxazole

• ChemBase ID: 801178
• Molecular Formular: C7H3ClFNO
• Molecular Mass: 171.5562232
• Monoisotopic Mass: 170.98871962
• SMILES: c12oc(nc1cccc2F)Cl
• Canonical SMILES: Clc1nc2c(o1)c(F)ccc2
• InChI: InChI=1S/C7H3ClFNO/c8-7-10-5-3-1-2-4(9)6(5)11-7/h1-3H
• InChIKey: USZLFNXVGKQFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-fluoro-1,3-benzoxazole
• IUPAC Traditional name: 2-chloro-7-fluoro-1,3-benzoxazole
• Synonyms: 2-CHLORO-7-FLUORO-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 153403-52-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3765817
• LogD (pH = 7.4): 2.3765817
• Log P: 2.3765817
• Molar Refractivity: 37.9654 cm^3
• Polarizability: 15.568466 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%