methyl 3-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 51851
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(C(F)(F)F)c(C(=O)OC)ccnc1
• Canonical SMILES: COC(=O)c1ccncc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11/h2-4H,1H3
• InChIKey: GTTUAWQPZYOVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203952-88-8
• MDL Number: MFCD14698095
• PubChem SID: 162056614
• PubChem CID: 46311187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6363988
• LogD (pH = 7.4): 1.6368926
• Log P: 1.6368989
• Molar Refractivity: 41.9001 cm^3
• Polarizability: 15.263825 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%