methyl 6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 10085
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1c(ncc(c1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-6(12-4-5)8(9,10)11/h2-4H,1H3
• InChIKey: NEATXKNYTRXHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 6-(trifluoromethyl)pyridine-3-carboxylate; Methyl 2-(trifluoromethyl)pyridine-5-carboxylate; Methyl 6-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 221313-10-6
• MDL Number: MFCD03001346
• PubChem SID: 160973392
• PubChem CID: 2775647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0227487
• LogD (pH = 7.4): 2.0227492
• Log P: 2.0227492
• Molar Refractivity: 41.5281 cm^3
• Polarizability: 15.265858 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 61-62°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%