2-bromo-3-methyl-5-nitropyridine

• ChemBase ID: 22423
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: c1(cnc(c(c1)C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C)Br
• InChI: InChI=1S/C6H5BrN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3
• InChIKey: FZIQHPKXSLHGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-5-nitropyridine
• IUPAC Traditional name: 2-bromo-3-methyl-5-nitropyridine
• Synonyms: 2-Bromo-3-methyl-5-nitropyridine; 2-Bromo-5-nitro-3-picoline; 2-Bromo-3-methyl-5-nitropyridine; 2-溴-3-甲基-5-硝基吡啶

Database IDs

• CAS Number: 23132-21-0
• MDL Number: MFCD03095065
• Beilstein Number: 1565441
• PubChem SID: 160985730
• PubChem CID: 5200466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1832535
• LogD (pH = 7.4): 2.1832535
• Log P: 2.1832535
• Molar Refractivity: 43.7278 cm^3
• Polarizability: 16.1883 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59°C; 57-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%