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

• ChemBase ID: 100483
• Molecular Formular: C6H3ClFN3
• Molecular Mass: 171.5595232
• Monoisotopic Mass: 170.99995301
• SMILES: [nH]1nnc2c1cc(c(c2)F)Cl
• Canonical SMILES: Clc1cc2[nH]nnc2cc1F
• InChI: InChI=1S/C6H3ClFN3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)
• InChIKey: BGHCUTSZEKZIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-chloro-6-fluoro-3H-1,2,3-benzotriazole
• Synonyms: 6-Chloro-5-fluorobenzotriazole 97%; 6-chloro-5-fluoro-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 99803-85-7
• MDL Number: MFCD00173671
• PubChem SID: 162086721
• PubChem CID: 6409688

CALCULATED PROPERTIES

• Acid pKa: 8.453115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0475507
• LogD (pH = 7.4): 2.0121436
• Log P: 2.0480287
• Molar Refractivity: 39.0793 cm^3
• Polarizability: 15.395138 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%