1-methyl-6-nitro-1H-indazole

• ChemBase ID: 43104
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1c(cc2c(c1)cnn2C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(cc1)cnn2C
• InChI: InChI=1S/C8H7N3O2/c1-10-8-4-7(11(12)13)3-2-6(8)5-9-10/h2-5H,1H3
• InChIKey: TUWHJYXETJCCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-nitro-1H-indazole
• IUPAC Traditional name: 1-methyl-6-nitroindazole
• Synonyms: 1-Methyl-6-nitro-1H-indazole; 1-Methyl-6-nitro-1H-indazole; 1-甲基-6-硝基-1H-吲唑

Database IDs

• CAS Number: 6850-23-3
• MDL Number: MFCD00456124
• PubChem SID: 162047867
• PubChem CID: 81290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3599625
• LogD (pH = 7.4): 1.3599678
• Log P: 1.359968
• Molar Refractivity: 57.6096 cm^3
• Polarizability: 18.268103 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 123 °C; 122-123°C; 125-126°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 98%