6-chloro-2-methyl-3-nitropyridine

• ChemBase ID: 22270
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(ccc(c(n1)C)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-4-5(9(10)11)2-3-6(7)8-4/h2-3H,1H3
• InChIKey: GHSRMSJVYMITDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-3-nitropyridine
• IUPAC Traditional name: 6-chloro-2-methyl-3-nitropyridine
• Synonyms: 2-Chloro-5-nitro-6-methylpyridine; 6-Chloro-5-nitro-2-picoline; 6-Chloro-2-methyl-3-nitropyridine; 2-Chloro-6-methyl-5-nitropyridine; 6-Chloro-3-nitro-2-picoline; 6-Chloro-2-methyl-3-nitropyridine; 6-氯-2-甲基-3-硝基吡啶

Database IDs

• CAS Number: 22280-60-0
• EC Number: 000-000-0
• MDL Number: MFCD00234160
• PubChem SID: 160985577
• PubChem CID: 253123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6511496
• LogD (pH = 7.4): 1.6511496
• Log P: 1.6511496
• Molar Refractivity: 40.6792 cm^3
• Polarizability: 15.1262 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C; 54-58°C; 54-58°C
• Hydrophobicity(logP): 1.729

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 96%; 98%