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

• ChemBase ID: 259994
• Molecular Formular: C13H9BrN2
• Molecular Mass: 273.12796
• Monoisotopic Mass: 271.9949103
• SMILES: c1(nc2c([nH]1)cccc2)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9BrN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: KOXRUUGKLDCECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13275-42-8
• MDL Number: MFCD00449969
• PubChem SID: 164315904
• PubChem CID: 97511

CALCULATED PROPERTIES

• Acid pKa: 11.291044
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.945354
• LogD (pH = 7.4): 4.051426
• Log P: 4.0530267
• Molar Refractivity: 77.6929 cm^3
• Polarizability: 27.557505 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.247

Product Information

• Purity: 95%