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

• ChemBase ID: 259993
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: KLPQPEGYDCWTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00602186
• PubChem SID: 164315903
• PubChem CID: 278822

CALCULATED PROPERTIES

• Acid pKa: 11.471729
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.908308
• LogD (pH = 7.4): 4.050805
• Log P: 4.0530267
• Molar Refractivity: 77.6929 cm^3
• Polarizability: 27.552404 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.547

Product Information

• Purity: 95%