4-bromo-1H-1,2,3-triazole

• ChemBase ID: 803117
• Molecular Formular: C2H2BrN3
• Molecular Mass: 147.96138
• Monoisotopic Mass: 146.94320908
• SMILES: [nH]1nnc(c1)Br
• Canonical SMILES: Brc1c[nH]nn1
• InChI: InChI=1S/C2H2BrN3/c3-2-1-4-6-5-2/h1H,(H,4,5,6)
• InChIKey: XNUQYVZLPNJLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-1,2,3-triazole
• IUPAC Traditional name: 4-bromo-1H-1,2,3-triazole
• Synonyms: 4-BROMO-1H-1,2,3-TRIAZOLE

Database IDs

• CAS Number: 40964-56-5

CALCULATED PROPERTIES

• Acid pKa: 8.013421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86950874
• LogD (pH = 7.4): 0.7769518
• Log P: 0.8708286
• Molar Refractivity: 26.5674 cm^3
• Polarizability: 9.492895 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%