2-methylpyridine-4-carbonyl chloride

• ChemBase ID: 802202
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: n1c(cc(cc1)C(=O)Cl)C
• Canonical SMILES: Cc1nccc(c1)C(=O)Cl
• InChI: InChI=1S/C7H6ClNO/c1-5-4-6(7(8)10)2-3-9-5/h2-4H,1H3
• InChIKey: LNYYVHNIHCOWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carbonyl chloride
• IUPAC Traditional name: 2-methylpyridine-4-carbonyl chloride
• Synonyms: 2-METHYL-4-PYRIDINECARBONYL CHLORIDE

Database IDs

• CAS Number: 99911-04-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0756828
• LogD (pH = 7.4): 1.0778286
• Log P: 1.0778561
• Molar Refractivity: 39.6073 cm^3
• Polarizability: 14.974074 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%