4-bromo-6-chloro-2H-1,2,3-benzotriazole

• ChemBase ID: 291315
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: Clc1cc2n[nH]nc2c(Br)c1
• Canonical SMILES: Clc1cc(Br)c2c(c1)n[nH]n2
• InChI: InChI=1S/C6H3BrClN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11)
• InChIKey: UGPWZFADLQDFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1086836-82-9
• MDL Number: MFCD15143563
• PubChem SID: 180676846
• PubChem CID: 53216862

CALCULATED PROPERTIES

• Acid pKa: 8.7158575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6354465
• LogD (pH = 7.4): 2.6157227
• Log P: 2.6357043
• Molar Refractivity: 46.8078 cm^3
• Polarizability: 18.54206 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%