6-bromo-2-methyl-3-nitropyridine

• ChemBase ID: 23887
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(c(nc(cc1)Br)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)Br
• InChI: InChI=1S/C6H5BrN2O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3
• InChIKey: PCNVKBBKROTUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-3-nitropyridine
• IUPAC Traditional name: 6-bromo-2-methyl-3-nitropyridine
• Synonyms: 6-Bromo-2-methyl-3-nitro-pyridine; 6-Brom-2-methyl-3-nitro-pyridin; 2-Bromo-6-methyl-5-nitropyridine; 2-Bromo-5-nitro-6-picoline; 2-BROMO-5-NITRO-6-PICOLINE

Database IDs

• CAS Number: 22282-96-8
• MDL Number: MFCD03095219
• PubChem SID: 160987194
• PubChem CID: 24728014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8012024
• LogD (pH = 7.4): 1.8012024
• Log P: 1.8012024
• Molar Refractivity: 43.2781 cm^3
• Polarizability: 16.18825 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 69-70°C; 69-70°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%