5-fluoro-2-(trifluoromethyl)pyridine

• ChemBase ID: 22453
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1(cnc(cc1)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-4-1-2-5(11-3-4)6(8,9)10/h1-3H
• InChIKey: URVIJEPCSODFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)pyridine
• Synonyms: 5-Fluoro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 936841-73-5
• MDL Number: MFCD09864698
• PubChem SID: 160985760
• PubChem CID: 26986205

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.161974
• LogD (pH = 7.4): 2.1619742
• Log P: 2.1619742
• Molar Refractivity: 29.7192 cm^3
• Polarizability: 10.68255 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%