ethyl 2-(5-chloropyridin-2-yl)acetate

• ChemBase ID: 815388
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O(C(=O)Cc1ncc(cc1)Cl)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cn1)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)5-8-4-3-7(10)6-11-8/h3-4,6H,2,5H2,1H3
• InChIKey: MAFCWRXNUIZGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-chloropyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-chloropyridin-2-yl)acetate
• Synonyms: ethyl 2-(5-chloropyridin-2-yl)acetate

Database IDs

• CAS Number: 1060814-82-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8855261
• LogD (pH = 7.4): 1.8859137
• Log P: 1.8859187
• Molar Refractivity: 49.1592 cm^3
• Polarizability: 19.484062 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%