methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 95225
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: n1c(ccc(c1C)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c1-5-6(8(14)15-2)3-4-7(13-5)9(10,11)12/h3-4H,1-2H3
• InChIKey: NEBSPXCPFDLIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: 3-(Ethoxycarbonyl)-2-methyl-6-(trifluoromethyl)pyridine; Methyl 2-methyl-6-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 205582-88-3
• MDL Number: MFCD01311989
• PubChem SID: 162081875
• PubChem CID: 2779428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1541142
• LogD (pH = 7.4): 2.1541193
• Log P: 2.1541193
• Molar Refractivity: 46.1196 cm^3
• Polarizability: 16.977625 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%; TECH