2-chloro-3-methanesulfonyl-4,6-dimethylpyridine

• ChemBase ID: 41034
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: c1(S(=O)(=O)C)c(nc(cc1C)C)Cl
• Canonical SMILES: Cc1cc(C)c(c(n1)Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H10ClNO2S/c1-5-4-6(2)10-8(9)7(5)13(3,11)12/h4H,1-3H3
• InChIKey: HIVSOHMOBXFRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methanesulfonyl-4,6-dimethylpyridine
• IUPAC Traditional name: 2-chloro-3-methanesulfonyl-4,6-dimethylpyridine
• Synonyms: 2-Chloro-4,6-dimethyl-3-(methylsulfonyl)pyridine

Database IDs

• MDL Number: MFCD08056620
• PubChem SID: 162045797
• PubChem CID: 18525991

CALCULATED PROPERTIES

• Acid pKa: 19.568073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0648952
• LogD (pH = 7.4): 1.0648954
• Log P: 1.0648954
• Molar Refractivity: 53.4035 cm^3
• Polarizability: 20.967022 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%