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

• ChemBase ID: 77309
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: n1nc2c(cc(cc2)Cl)n1O
• Canonical SMILES: Clc1ccc2c(c1)n(O)nn2
• InChI: InChI=1S/C6H4ClN3O/c7-4-1-2-5-6(3-4)10(11)9-8-5/h1-3,11H
• InChIKey: TZCYLJGNWDVJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 6-chloro-1,2,3-benzotriazol-1-ol
• Synonyms: 6-Chloro-1H-benzotriazol-1-ol; Cl-HOBt; 6-Chloro-1-hydroxy-1H-benzotriazole; 6-Chloro-1H-benzo[d][1,2,3]triazol-1-ol; 6-Chloro-benzotriazol-1-ol

Database IDs

• CAS Number: 26198-19-6
• MDL Number: MFCD00822645; MFCD10567213
• PubChem SID: 162042182
• PubChem CID: 232711

CALCULATED PROPERTIES

• Acid pKa: 6.7380977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2087126
• LogD (pH = 7.4): 0.4938257
• Log P: 1.2330219
• Molar Refractivity: 50.9468 cm^3
• Polarizability: 16.281849 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.401

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive

Product Information

• Purity: 95%; 95+%