ethyl 3-chloropyridine-2-carboxylate

• ChemBase ID: 45213
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(C(=O)OCC)ncccc1Cl
• Canonical SMILES: CCOC(=O)c1ncccc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)7-6(9)4-3-5-10-7/h3-5H,2H2,1H3
• InChIKey: HVPDNHNBAJDBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloropyridine-2-carboxylate
• Synonyms: Ethyl 3-chloro-2-pyridinecarboxylate

Database IDs

• CAS Number: 128073-20-1
• MDL Number: MFCD11656307
• PubChem SID: 162049976
• PubChem CID: 15414991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9057469
• LogD (pH = 7.4): 1.9057533
• Log P: 1.9057533
• Molar Refractivity: 45.1078 cm^3
• Polarizability: 17.659157 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104 - 106 °C @ 0.7 mm Hg; 104-106@0.7°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%