(1-methyl-1H-1,2,3-benzotriazol-5-yl)methanol

• ChemBase ID: 80744
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1nc2c(ccc(c2)CO)n1C
• Canonical SMILES: OCc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H9N3O/c1-11-8-3-2-6(5-12)4-7(8)9-10-11/h2-4,12H,5H2,1H3
• InChIKey: HVLCKOBNGNRDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,3-benzotriazol-5-yl)methanol
• IUPAC Traditional name: (1-methyl-1,2,3-benzotriazol-5-yl)methanol
• Synonyms: (1-Methyl-1H-1,2,3-benzotriazol-5-yl)methanol; (1-Methyl-1H-benzo[d][1,2,3]triazol-5-yl)methanol; 1-methyl-1h-benzotriazole-5-methanol

Database IDs

• CAS Number: 120321-72-4
• MDL Number: MFCD00962482
• PubChem SID: 162067864
• PubChem CID: 2776552

CALCULATED PROPERTIES

• Acid pKa: 14.771719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6576049
• LogD (pH = 7.4): 0.6576084
• Log P: 0.65760845
• Molar Refractivity: 56.09 cm^3
• Polarizability: 17.982264 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C
• Hydrophobicity(logP): 0.026

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%