2-fluoro-4-(trifluoromethyl)pyridine

• ChemBase ID: 22448
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1(cc(ccn1)C(F)(F)F)F
• Canonical SMILES: Fc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-5-3-4(1-2-11-5)6(8,9)10/h1-3H
• InChIKey: DFNQBXZKPUBEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)pyridine
• Synonyms: 2-Fluoro-4-(trifluoromethyl)pyridine; 2-Fluoro-4-(trifluoromethyl)pyridine; 2-氟-4-三氟甲基吡啶

Database IDs

• CAS Number: 118078-66-3
• MDL Number: MFCD09879262
• PubChem SID: 160985755
• PubChem CID: 11159514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1700544
• LogD (pH = 7.4): 2.1700544
• Log P: 2.1700544
• Molar Refractivity: 31.1059 cm^3
• Polarizability: 10.678619 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F
• Density: 1.355 g/mL at 25 °C
• Refractive Index: n20/D 1.400
• Hydrophobicity(logP): 1.847

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: ≥94%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3F4N

DETAILS

Sigma Aldrich - 716294

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of aminopyridines via amination reactions1Catalytic ligand for:
• Regioselective preparation of tetramethylbiphenyls via aerobic oxidative coupling of xylene catalyzed by palladium2