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

• ChemBase ID: 294085
• Molecular Formular: C19H13BrN2
• Molecular Mass: 349.22392
• Monoisotopic Mass: 348.02621043
• SMILES: Brc1ccc(c2nc3ccccc3n2c2ccccc2)cc1
• Canonical SMILES: Brc1ccc(cc1)c1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C19H13BrN2/c20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13H
• InChIKey: DXRLALXPCIOIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2620-76-0
• PubChem SID: 180679616
• PubChem CID: 23094070

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.873909
• LogD (pH = 7.4): 5.9338365
• Log P: 5.9346614
• Molar Refractivity: 112.6865 cm^3
• Polarizability: 37.836384 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 98%