methyl 5-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase ID: 23783
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(cnc(cc1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11/h2-4H,1H3
• InChIKey: CHRQADSGOKVKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(trifluoromethyl)pyridine-2-carboxylate
• Synonyms: 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester; 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester; Methyl 5-(trifluoromethyl)picolinate; Methyl 5-(trifluoromethyl)pyridine-2-carboxylate; Methyl 5-(trifluoromethyl)picolinate

Database IDs

• CAS Number: 124236-37-9
• MDL Number: MFCD08741523
• PubChem SID: 160987090
• PubChem CID: 18996919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8227345
• LogD (pH = 7.4): 1.822749
• Log P: 1.8227491
• Molar Refractivity: 41.5281 cm^3
• Polarizability: 15.268024 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6F3NO2

DETAILS

Sigma Aldrich - ADE000410

Other Notes
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