ethyl 2-(2-chloropyridin-3-yl)acetate

• ChemBase ID: 63516
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c1cnc(c(CC(=O)OCC)c1)Cl
• Canonical SMILES: CCOC(=O)Cc1cccnc1Cl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-8(12)6-7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3
• InChIKey: BOAKAIDVPSXXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloropyridin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-chloropyridin-3-yl)acetate
• Synonyms: Ethyl 2-chloropyridine-3-acetate

Database IDs

• CAS Number: 164464-60-2
• MDL Number: MFCD17214401
• PubChem SID: 162029255
• PubChem CID: 15326671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7202338
• LogD (pH = 7.4): 1.7202454
• Log P: 1.7202456
• Molar Refractivity: 50.5925 cm^3
• Polarizability: 19.532219 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%