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

• ChemBase ID: 66347
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1nc2c(n1c1ccccc1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ncn2c1ccccc1
• InChI: InChI=1S/C13H9BrN2/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-9H
• InChIKey: OCVMHOYOAZUGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-phenyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-phenyl-1,3-benzodiazole
• Synonyms: 5-Bromo-1-phenyl-1H-benzoimidazole

Database IDs

• CAS Number: 221636-18-6
• MDL Number: MFCD05864728
• PubChem SID: 162032085
• PubChem CID: 12018171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.415777
• LogD (pH = 7.4): 3.544436
• Log P: 3.5464
• Molar Refractivity: 77.5849 cm^3
• Polarizability: 27.560934 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%