ethyl 2-chloro-5-fluoropyridine-3-carboxylate

• ChemBase ID: 63558
• Molecular Formular: C8H7ClFNO2
• Molecular Mass: 203.5980832
• Monoisotopic Mass: 203.01493437
• SMILES: c1(c(ncc(c1)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)cnc1Cl
• InChI: InChI=1S/C8H7ClFNO2/c1-2-13-8(12)6-3-5(10)4-11-7(6)9/h3-4H,2H2,1H3
• InChIKey: ZCQJBYHGMYTQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-fluoropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5-fluoropyridine-3-carboxylate
• Synonyms: Ethyl 2-chloro-5-fluoro-pyridine-3-carboxylate; Ethyl 2-chloro-5-fluoropyridine-3-carboxylate; 2-Chloro-3-(ethoxycarbonyl)-5-fluoropyridine; Ethyl 2-chloro-5-fluoronicotinate

Database IDs

• CAS Number: 139911-30-1
• MDL Number: MFCD05662395
• PubChem SID: 162029297
• PubChem CID: 11390082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.082782
• LogD (pH = 7.4): 2.082782
• Log P: 2.082782
• Molar Refractivity: 46.7575 cm^3
• Polarizability: 17.4922 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%