ethyl 5-chloropyridine-2-carboxylate

• ChemBase ID: 43069
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: n1c(C(=O)OCC)ccc(c1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
• InChIKey: BEBBWTPLBRZIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloropyridine-2-carboxylate
• Synonyms: Ethyl 5-chloro-2-pyridinecarboxylate

Database IDs

• CAS Number: 128072-93-5
• MDL Number: MFCD07772018
• PubChem SID: 162047832
• PubChem CID: 15414989

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.905751
• LogD (pH = 7.4): 1.9057533
• Log P: 1.9057533
• Molar Refractivity: 45.1078 cm^3
• Polarizability: 17.644873 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 50 °C; 47-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%