ethyl 4,6-dichloro-5-fluoropyridine-3-carboxylate

• ChemBase ID: 98124
• Molecular Formular: C8H6Cl2FNO2
• Molecular Mass: 238.0431432
• Monoisotopic Mass: 236.97596202
• SMILES: n1cc(c(c(c1Cl)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1Cl)F)Cl
• InChI: InChI=1S/C8H6Cl2FNO2/c1-2-14-8(13)4-3-12-7(10)6(11)5(4)9/h3H,2H2,1H3
• InChIKey: PJAYGSDXQHYXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-5-fluoropyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dichloro-5-fluoropyridine-3-carboxylate; 2,4-Dichloro-5-(ethoxycarbonyl)-3-fluoropyridine; Ethyl 4,6-dichloro-5-fluoronicotinate

Database IDs

• CAS Number: 154012-17-6
• PubChem SID: 162084585
• PubChem CID: 21781758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6868267
• LogD (pH = 7.4): 2.6868267
• Log P: 2.6868267
• Molar Refractivity: 51.5623 cm^3
• Polarizability: 19.535906 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon