methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate

• ChemBase ID: 51766
• Molecular Formular: C10H6ClF3N2O2
• Molecular Mass: 278.6150496
• Monoisotopic Mass: 278.00698978
• SMILES: C(c1ncc(C(F)(F)F)cc1Cl)(C(=O)OC)C#N
• Canonical SMILES: N#CC(c1ncc(cc1Cl)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C10H6ClF3N2O2/c1-18-9(17)6(3-15)8-7(11)2-5(4-16-8)10(12,13)14/h2,4,6H,1H3
• InChIKey: CKQGKSYLJHXZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• IUPAC Traditional name: methyl 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-cyanoacetate
• Synonyms: Methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate

Database IDs

• MDL Number: MFCD16622814
• PubChem SID: 162056529
• PubChem CID: 49757460

CALCULATED PROPERTIES

• Acid pKa: 8.687096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1992874
• LogD (pH = 7.4): 2.1777387
• Log P: 2.1995869
• Molar Refractivity: 55.6553 cm^3
• Polarizability: 20.829874 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%