1H-1,2,3-benzotriazol-5-ylmethanol

• ChemBase ID: 270976
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: n1nc2c([nH]1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C7H7N3O/c11-4-5-1-2-6-7(3-5)9-10-8-6/h1-3,11H,4H2,(H,8,9,10)
• InChIKey: UWJOSAIHEQFOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-5-ylmethanol
• IUPAC Traditional name: 1H-1,2,3-benzotriazol-5-ylmethanol
• Synonyms: 1H-1,2,3-benzotriazol-5-ylmethanol

Database IDs

• MDL Number: MFCD00963121
• PubChem SID: 164326886
• PubChem CID: 6412338

CALCULATED PROPERTIES

• Acid pKa: 8.591388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53358495
• LogD (pH = 7.4): 0.5075269
• Log P: 0.5339324
• Molar Refractivity: 40.874 cm^3
• Polarizability: 16.220366 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%