7-bromo-1-methyl-5-nitro-1H-indazole

• ChemBase ID: 43259
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: c1(cc(c2c(c1)cnn2C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c2c(c1)cnn2C
• InChI: InChI=1S/C8H6BrN3O2/c1-11-8-5(4-10-11)2-6(12(13)14)3-7(8)9/h2-4H,1H3
• InChIKey: RHSIGKSUVLBLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-methyl-5-nitro-1H-indazole
• IUPAC Traditional name: 7-bromo-1-methyl-5-nitroindazole
• Synonyms: 7-Bromo-1-methyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 952183-39-0
• MDL Number: MFCD09607926
• PubChem SID: 162048022
• PubChem CID: 24213811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1287165
• LogD (pH = 7.4): 2.1287205
• Log P: 2.1287205
• Molar Refractivity: 66.2366 cm^3
• Polarizability: 21.16463 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%