ethyl 2-(4-chloropyridin-2-yl)acetate

• ChemBase ID: 815389
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O(C(=O)Cc1nccc(c1)Cl)CC
• Canonical SMILES: CCOC(=O)Cc1cc(Cl)ccn1
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)6-8-5-7(10)3-4-11-8/h3-5H,2,6H2,1H3
• InChIKey: GRUNSNXHDJLWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chloropyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-chloropyridin-2-yl)acetate
• Synonyms: ethyl 2-(4-chloropyridin-2-yl)acetate

Database IDs

• CAS Number: 1060814-85-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8838967
• LogD (pH = 7.4): 1.8858932
• Log P: 1.8859187
• Molar Refractivity: 49.1592 cm^3
• Polarizability: 19.472496 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%