2-chloro-4-methylpyridine-3-carbonyl chloride

• ChemBase ID: 53960
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: c1cnc(c(c1C)C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)c1c(C)ccnc1Cl
• InChI: InChI=1S/C7H5Cl2NO/c1-4-2-3-10-6(8)5(4)7(9)11/h2-3H,1H3
• InChIKey: VXUNVJXFAVQYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylpyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-chloro-4-methylpyridine-3-carbonyl chloride
• Synonyms: 2-Chloro-4-methyl-nicotinoyl chloride

Database IDs

• MDL Number: MFCD15142813
• PubChem SID: 162058723
• PubChem CID: 15483767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2841194
• LogD (pH = 7.4): 2.2841291
• Log P: 2.2841291
• Molar Refractivity: 45.9231 cm^3
• Polarizability: 16.991692 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%