1-methyl-5-nitro-1H-1,2,3-benzotriazole

• ChemBase ID: 54395
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n1nc2c(n1C)ccc([N+](=O)[O-])c2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C7H6N4O2/c1-10-7-3-2-5(11(12)13)4-6(7)8-9-10/h2-4H,1H3
• InChIKey: BQPFSSQRLBUMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-methyl-5-nitro-1,2,3-benzotriazole
• Synonyms: 1-Methyl-5-nitro-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 25877-34-3
• MDL Number: MFCD00972294
• PubChem SID: 162059158
• PubChem CID: 335269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3649422
• LogD (pH = 7.4): 1.3649424
• Log P: 1.3649424
• Molar Refractivity: 56.5988 cm^3
• Polarizability: 17.425665 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%