2-chloro-6-methyl-3-nitropyridine

• ChemBase ID: 63761
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: [N+](=O)(c1c(nc(cc1)C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1Cl)C
• InChI: InChI=1S/C6H5ClN2O2/c1-4-2-3-5(9(10)11)6(7)8-4/h2-3H,1H3
• InChIKey: UIEVSGOVFXWCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-3-nitropyridine
• IUPAC Traditional name: 2-chloro-6-methyl-3-nitropyridine
• Synonyms: 6-Chloro-5-nitro-2-picoline; 2-Chloro-6-methyl-3-nitropyridine; 6-Chloro-5-nitro-2-picoline; 2-Chloro-3-nitro-6-methylpyridine

Database IDs

• CAS Number: 56057-19-3
• MDL Number: MFCD03085820
• PubChem SID: 162029500
• PubChem CID: 1268230

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: 15.152274 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C
• Hydrophobicity(logP): 1.659

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%