methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 95932
• Molecular Formular: C8H5ClF3NO2
• Molecular Mass: 239.5790096
• Monoisotopic Mass: 238.99609075
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3
• InChIKey: IBDYTWWXSCCQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: Methyl 3-chloro-5-(trifluoromethyl)picolinate; 3-Chloro-2-(methoxycarbonyl)-5-(trifluoromethyl)pyridine; Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

Database IDs

• CAS Number: 655235-65-7
• MDL Number: MFCD01570523
• PubChem SID: 162082581
• PubChem CID: 2780664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4267933
• LogD (pH = 7.4): 2.4267938
• Log P: 2.4267938
• Molar Refractivity: 46.3329 cm^3
• Polarizability: 17.310608 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon