4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 291071
• Molecular Formular: C8H6BrClN2
• Molecular Mass: 245.50364
• Monoisotopic Mass: 243.94028788
• SMILES: Cc1nc2c(Br)cc(Cl)cc2[nH]1
• Canonical SMILES: Clc1cc(Br)c2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C8H6BrClN2/c1-4-11-7-3-5(10)2-6(9)8(7)12-4/h2-3H,1H3,(H,11,12)
• InChIKey: CXMZJEHRYZRXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-6-chloro-2-methyl-1H-1,3-benzodiazole
• Synonyms: 4-Bromo-6-chloro-2-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1215205-57-4
• MDL Number: MFCD15143561
• PubChem SID: 180676602
• PubChem CID: 53216860

CALCULATED PROPERTIES

• Acid pKa: 12.057403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.439177
• LogD (pH = 7.4): 2.7492955
• Log P: 2.755366
• Molar Refractivity: 51.8368 cm^3
• Polarizability: 21.077017 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%