1,3-diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanedioate

• ChemBase ID: 42546
• Molecular Formular: C13H13ClF3NO4
• Molecular Mass: 339.6948296
• Monoisotopic Mass: 339.04852024
• SMILES: C(c1ncc(cc1Cl)C(F)(F)F)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ncc(cc1Cl)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C13H13ClF3NO4/c1-3-21-11(19)9(12(20)22-4-2)10-8(14)5-7(6-18-10)13(15,16)17/h5-6,9H,3-4H2,1-2H3
• InChIKey: VRPNAVYQHJYROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]propanedioate
• Synonyms: Diethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]malonate; Diethyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]malonate 97%

Database IDs

• CAS Number: 172527-71-8
• MDL Number: MFCD00231883
• PubChem SID: 162047309
• PubChem CID: 2774041

CALCULATED PROPERTIES

• Acid pKa: 9.4559
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0010831
• LogD (pH = 7.4): 2.9973478
• Log P: 3.001148
• Molar Refractivity: 70.9423 cm^3
• Polarizability: 27.220789 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C
• Boiling Point: 120 - 124 °C @ 0mm Hg; 120-124°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%