ethyl 4-chloropyridine-3-carboxylate

• ChemBase ID: 70414
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(c1c(ccnc1)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cnccc1Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3
• InChIKey: STYWLPMGYBPSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloropyridine-3-carboxylate
• Synonyms: Ethyl 4-chloronicotinate; Ethyl 4-chloropyridine-3-carboxylate

Database IDs

• CAS Number: 37831-62-2
• PubChem SID: 162036133
• PubChem CID: 14116704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7194761
• LogD (pH = 7.4): 1.7198976
• Log P: 1.719903
• Molar Refractivity: 45.4798 cm^3
• Polarizability: 17.642944 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%