4-nitro-1H-1,2,3-benzotriazole

• ChemBase ID: 41687
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1c(c2c(cc1)[nH]nn2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nn[nH]2
• InChI: InChI=1S/C6H4N4O2/c11-10(12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)
• InChIKey: UTMDJGPRCLQPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4-nitro-1H-1,2,3-benzotriazole
• Synonyms: 4-Nitro-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 6299-39-4
• MDL Number: MFCD00160033
• PubChem SID: 162046450
• PubChem CID: 80533

CALCULATED PROPERTIES

• Acid pKa: 6.503529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2012452
• LogD (pH = 7.4): 0.3694088
• Log P: 1.2412664
• Molar Refractivity: 40.3786 cm^3
• Polarizability: 15.682405 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%