2-(4-bromophenyl)-1H-1,3-benzodiazole

• ChemBase ID: 798573
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c12[nH]c(nc1cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9BrN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: YRWMGOSKROWAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-bromophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-bromophenyl)benzimidazole

Database IDs

• CAS Number: 2622-74-4

CALCULATED PROPERTIES

• Acid pKa: 11.498403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9021113
• LogD (pH = 7.4): 4.0506945
• Log P: 4.0530267
• Molar Refractivity: 77.6929 cm^3
• Polarizability: 27.551487 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%