4-(trifluoromethyl)pyridine

• ChemBase ID: 10000
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1cnccc1C(F)(F)F
• Canonical SMILES: FC(c1ccncc1)(F)F
• InChI: InChI=1S/C6H4F3N/c7-6(8,9)5-1-3-10-4-2-5/h1-4H
• InChIKey: IIYVNMXPYWIJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine
• Synonyms: 4-(Trifluoromethyl)pyridine; 4-(Trifluoromethyl)pyridine 95%; 4-(Trifluoromethyl)pyridine; alpha,alpha,alpha-Trifluoro-4-picoline; 4-三氟甲基吡啶; 4-(三氟甲基)吡啶

Database IDs

• CAS Number: 3796-24-5
• EC Number: 000-000-0
• MDL Number: MFCD00153289
• Beilstein Number: 1364589
• PubChem SID: 24874283; 160973307
• PubChem CID: 138055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5595182
• LogD (pH = 7.4): 1.6323869
• Log P: 1.6334219
• Molar Refractivity: 29.8748 cm^3
• Polarizability: 10.714486 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-110°C; 108°C; 110 °C(lit.)
• Flash Point: 20 °C; 20°C; 20°C(68°F); 68 °F
• Density: 1.27; 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.4147; n20/D 1.417(lit.)
• Hydrophobicity(logP): 1.675

Safety Information

• Storage Warning: Highly Flammable/Irritant/Store under Argon; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4F3N

DETAILS

Sigma Aldrich - 522910

Packaging
1 g in glass bottle

REFERENCES

• For lithiation at the 2- or 3-positions, see: Eur. J. Org. Chem., 1569 (2003).