7-bromo-1H-1,2,3-benzotriazole

• ChemBase ID: 291552
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: Brc1c2[nH]nnc2ccc1
• Canonical SMILES: Brc1cccc2c1[nH]nn2
• InChI: InChI=1S/C6H4BrN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: DNJANJSHTMOQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4-bromo-3H-1,2,3-benzotriazole
• Synonyms: 7-Bromo-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 1064721-11-4
• MDL Number: MFCD11226749
• PubChem SID: 180677083
• PubChem CID: 21707869

CALCULATED PROPERTIES

• Acid pKa: 7.755364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0676847
• LogD (pH = 7.4): 1.9159698
• Log P: 2.0700347
• Molar Refractivity: 41.6809 cm^3
• Polarizability: 16.567434 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%