2-(chloromethyl)pyridine-4-carbonyl chloride

• ChemBase ID: 802157
• Molecular Formular: C7H5Cl2NO
• Molecular Mass: 190.0267
• Monoisotopic Mass: 188.97481915
• SMILES: n1c(cc(cc1)C(=O)Cl)CCl
• Canonical SMILES: ClCc1nccc(c1)C(=O)Cl
• InChI: InChI=1S/C7H5Cl2NO/c8-4-6-3-5(7(9)11)1-2-10-6/h1-3H,4H2
• InChIKey: DSWWMPQZHQBAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyridine-4-carbonyl chloride
• IUPAC Traditional name: 2-(chloromethyl)pyridine-4-carbonyl chloride
• Synonyms: 2-(CHLOROMETHYL)-4-PYRIDINECARBONYL CHLORIDE

Database IDs

• CAS Number: 535924-25-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6151514
• LogD (pH = 7.4): 1.6151993
• Log P: 1.6151999
• Molar Refractivity: 44.3605 cm^3
• Polarizability: 16.939672 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%