4-chloro-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 34489
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c12cccc(c1nnn2O)Cl
• Canonical SMILES: Clc1cccc2c1nnn2O
• InChI: InChI=1S/C6H4ClN3O/c7-4-2-1-3-5-6(4)8-9-10(5)11/h1-3,11H
• InChIKey: XUQBZZQPEHDPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 4-chloro-1,2,3-benzotriazol-1-ol
• Synonyms: 4-Chloro-1H-1,2,3-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD09028260
• PubChem SID: 160997796
• PubChem CID: 16765163

CALCULATED PROPERTIES

• Acid pKa: 6.801561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.21194
• LogD (pH = 7.4): 0.54411906
• Log P: 1.2330219
• Molar Refractivity: 50.9468 cm^3
• Polarizability: 16.308884 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false