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

• ChemBase ID: 57874
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(ccc2[nH]nnc2c1)Br
• Canonical SMILES: Brc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: BQCIJWPKDPZNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-bromo-1H-1,2,3-benzotriazole
• Synonyms: 5-Bromo-1H-1,2,3-benzotriazole; 5-Bromo-1H-benzotriazole

Database IDs

• CAS Number: 32046-62-1
• MDL Number: MFCD00464510
• PubChem SID: 162062637
• PubChem CID: 6400965

CALCULATED PROPERTIES

• Acid pKa: 8.538596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.069644
• LogD (pH = 7.4): 2.0403364
• Log P: 2.0700347
• Molar Refractivity: 41.6809 cm^3
• Polarizability: 16.559694 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%