methyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 292619
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: O=C(OC)c1nc(Cl)c(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)c1ccc(c(n1)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)5-3-2-4(6(9)13-5)8(10,11)12/h2-3H,1H3
• InChIKey: PODTYUCVUPUSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Methyl 6-chloro-5-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 1211518-35-2
• PubChem SID: 180678150
• PubChem CID: 70701015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.646971
• LogD (pH = 7.4): 2.646971
• Log P: 2.646971
• Molar Refractivity: 47.3942 cm^3
• Polarizability: 17.346378 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%