methyl 4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 12024
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1cncc(c1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
• InChIKey: RFUABQNZKSSKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 4-(trifluoromethyl)pyridine-3-carboxylate; methyl 4-(trifluoromethyl)nicotinate; Methyl 4-(trifluoromethyl)pyridine-3-carboxylate; Methyl 4-(trifluoromethyl)nicotinate 97%

Database IDs

• CAS Number: 175204-82-7
• MDL Number: MFCD00101568
• PubChem SID: 160975331
• PubChem CID: 2775680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.635684
• LogD (pH = 7.4): 1.6368835
• Log P: 1.6368989
• Molar Refractivity: 41.9001 cm^3
• Polarizability: 15.263165 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/15mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%