5-bromo-2-(chloromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 53864
• Molecular Formular: C8H6BrClN2
• Molecular Mass: 245.50364
• Monoisotopic Mass: 243.94028788
• SMILES: c1(nc2c([nH]1)ccc(c2)Br)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12)
• InChIKey: OWLMBJLZMJBNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-2-chloromethyl-1H-benzoimidazole; 5-BROMO-2-(CHLOROMETHYL)-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 1740-88-1
• MDL Number: MFCD00457491
• PubChem SID: 162058627
• PubChem CID: 13224700

CALCULATED PROPERTIES

• Acid pKa: 11.3766775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6041381
• LogD (pH = 7.4): 2.687442
• Log P: 2.6886652
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 21.092888 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%