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

• ChemBase ID: 60220
• Molecular Formular: C6H4FN3
• Molecular Mass: 137.1144632
• Monoisotopic Mass: 137.03892536
• SMILES: n1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C6H4FN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: SYGGDXKMRDPIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-fluoro-1H-1,2,3-benzotriazole
• Synonyms: 5-Fluoro-1H-1,2,3-benzotriazole; 5-FLUORO-1H-BENZOTRIAZOLE

Database IDs

• CAS Number: 18225-90-6
• MDL Number: MFCD00760403
• PubChem SID: 162025961
• PubChem CID: 586225

CALCULATED PROPERTIES

• Acid pKa: 8.663469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4436879
• LogD (pH = 7.4): 1.421509
• Log P: 1.4439842
• Molar Refractivity: 34.2745 cm^3
• Polarizability: 13.433568 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%