2-(bromodifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 96770
• Molecular Formular: C8H4BrF2NO
• Molecular Mass: 248.0242664
• Monoisotopic Mass: 246.94443219
• SMILES: o1c2ccccc2nc1C(F)(F)Br
• Canonical SMILES: FC(c1nc2c(o1)cccc2)(Br)F
• InChI: InChI=1S/C8H4BrF2NO/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
• InChIKey: QJYISAVBXVIYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromodifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(bromodifluoromethyl)-1,3-benzoxazole
• Synonyms: 2-(Bromodifluoromethyl)-1,3-benzoxazole

Database IDs

• CAS Number: 186828-50-2
• MDL Number: MFCD11035866
• PubChem SID: 162083419
• PubChem CID: 10681971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9323182
• LogD (pH = 7.4): 2.9323182
• Log P: 2.9323182
• Molar Refractivity: 45.8173 cm^3
• Polarizability: 18.137997 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant