5-bromo-2-phenyl-1H-1,3-benzodiazole

• ChemBase ID: 798536
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c12[nH]c(nc1cc(cc2)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C13H9BrN2/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
• InChIKey: GVFCYTFUNNARML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-phenyl-1H-1,3-benzodiazole
• Synonyms: 5-bromo-2-phenylbenzimidazole

Database IDs

• CAS Number: 1741-50-0

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.413958
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9481351
• LogD (pH = 7.4): 4.051483
• Log P: 4.0530267
• Molar Refractivity: 77.6929 cm^3
• Polarizability: 27.55274 Å^3
• Polar Surface Area: 28.68 Å^2

PROPERTIES

Product Information

• Purity: 97%