2-(bromodifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 798948
• Molecular Formular: C8H5BrF2N2
• Molecular Mass: 247.0395064
• Monoisotopic Mass: 245.96041661
• SMILES: c12[nH]c(nc1cccc2)C(F)(F)Br
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2)(Br)F
• InChI: InChI=1S/C8H5BrF2N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
• InChIKey: GBPMLIKFRGEWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromodifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(bromodifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(bromodifluoromethyl)-1H-benzimidazole

Database IDs

• CAS Number: 235781-24-5

CALCULATED PROPERTIES

• Acid pKa: 9.823875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8680377
• LogD (pH = 7.4): 2.8704746
• Log P: 2.8719568
• Molar Refractivity: 48.0627 cm^3
• Polarizability: 18.843641 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%