[6-(chloromethyl)pyridin-2-yl]methyl acetate

• ChemBase ID: 802146
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O(C(=O)C)Cc1nc(ccc1)CCl
• Canonical SMILES: CC(=O)OCc1cccc(n1)CCl
• InChI: InChI=1S/C9H10ClNO2/c1-7(12)13-6-9-4-2-3-8(5-10)11-9/h2-4H,5-6H2,1H3
• InChIKey: BNSSWLIXKZLVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(chloromethyl)pyridin-2-yl]methyl acetate
• IUPAC Traditional name: [6-(chloromethyl)pyridin-2-yl]methyl acetate
• Synonyms: [6-(CHLOROMETHYL)PYRIDIN-2-YL]METHYL ACETATE

Database IDs

• CAS Number: 200289-84-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1787052
• LogD (pH = 7.4): 1.1795244
• Log P: 1.1795349
• Molar Refractivity: 48.691 cm^3
• Polarizability: 19.419077 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%