5-nitro-1H-1,2,3-benzotriazol-1-ol

• ChemBase ID: 231942
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: n1n(c2c(n1)cc([N+](=O)[O-])cc2)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nnn2O
• InChI: InChI=1S/C6H4N4O3/c11-9-6-2-1-4(10(12)13)3-5(6)7-8-9/h1-3,11H
• InChIKey: ONFJCEGMFWISPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,2,3-benzotriazol-1-ol
• IUPAC Traditional name: 5-nitro-1,2,3-benzotriazol-1-ol
• Synonyms: 5-Nitro-benzotriazol-1-ol

Database IDs

• MDL Number: MFCD00760413
• PubChem SID: 164287852
• PubChem CID: 2303772

CALCULATED PROPERTIES

• Acid pKa: 6.520587
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5295629
• LogD (pH = 7.4): -0.35069704
• Log P: 0.5689613
• Molar Refractivity: 53.4667 cm^3
• Polarizability: 16.347103 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%