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

• ChemBase ID: 291104
• Molecular Formular: C6H3BrFN3
• Molecular Mass: 216.0105232
• Monoisotopic Mass: 214.94943733
• SMILES: Fc1c(Br)cc2[nH]nnc2c1
• Canonical SMILES: Brc1cc2[nH]nnc2cc1F
• InChI: InChI=1S/C6H3BrFN3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)
• InChIKey: NUEVTPILLAGWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-bromo-6-fluoro-3H-1,2,3-benzotriazole
• Synonyms: 6-Bromo-5-fluoro-1H-benzo[d][1,2,3]triazole

Database IDs

• CAS Number: 1242336-69-1
• MDL Number: MFCD16660325
• PubChem SID: 180676635
• PubChem CID: 53216877

CALCULATED PROPERTIES

• Acid pKa: 8.414155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2122154
• LogD (pH = 7.4): 2.1736386
• Log P: 2.2127368
• Molar Refractivity: 41.8973 cm^3
• Polarizability: 16.410711 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%