ethyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 294796
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: O=C(OCC)c1cnc(C(F)(F)F)cc1Cl
• Canonical SMILES: CCOC(=O)c1cnc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)5-4-14-7(3-6(5)10)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: VQWWQKAQHGSJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 4-chloro-6-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1196146-35-6
• MDL Number: MFCD13189819
• PubChem SID: 180680327
• PubChem CID: 57347018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9836018
• LogD (pH = 7.4): 2.9836018
• Log P: 2.9836018
• Molar Refractivity: 51.0815 cm^3
• Polarizability: 19.07001 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%