ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 95772
• Molecular Formular: C10H6ClF3N2O2
• Molecular Mass: 278.6150496
• Monoisotopic Mass: 278.00698978
• SMILES: n1c(c(cc(c1Cl)C#N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C10H6ClF3N2O2/c1-2-18-9(17)6-3-5(4-15)8(11)16-7(6)10(12,13)14/h3H,2H2,1H3
• InChIKey: PMDLSQHFIADYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: 6-Chloro-5-cyano-2-(trifluoromethyl)nicotinic acid ethyl ester; Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate; Ethyl 2-chloro-3-cyano-6-(trifluoromethyl)pyridine-5-carboxylate 97%

Database IDs

• CAS Number: 175277-73-3
• MDL Number: MFCD00178758
• PubChem SID: 162082421
• PubChem CID: 2737159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0598752
• LogD (pH = 7.4): 3.0598752
• Log P: 3.0598752
• Molar Refractivity: 57.8644 cm^3
• Polarizability: 20.999 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C; 81°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%