ethyl 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 50986
• Molecular Formular: C10H6ClF3N2O2
• Molecular Mass: 278.6150496
• Monoisotopic Mass: 278.00698978
• SMILES: c1(c(c(c(nc1)C(=O)OCC)Cl)C#N)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ncc(c(c1Cl)C#N)C(F)(F)F
• InChI: InChI=1S/C10H6ClF3N2O2/c1-2-18-9(17)8-7(11)5(3-15)6(4-16-8)10(12,13)14/h4H,2H2,1H3
• InChIKey: RSZKROQMMAUQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinecarboxylate; 3-Chloro-4-cyano-2-(ethoxycarbonyl)-5-(trifluoromethyl)pyridine; Ethyl 3-chloro-4-cyano-5-(trifluoromethyl)picolinate; Ethyl 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD14584811
• PubChem SID: 162055749
• PubChem CID: 50853171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.639698
• LogD (pH = 7.4): 2.639698
• Log P: 2.639698
• Molar Refractivity: 56.8031 cm^3
• Polarizability: 20.971912 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 60 °C; 59-60°C

Safety Information

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

Product Information

• Purity: >95%