2-(trifluoromethyl)pyridine

• ChemBase ID: 10323
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1cnc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccccn1)(F)F
• InChI: InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H
• InChIKey: ATRQECRSCHYSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine
• Synonyms: α,α,α-Trifluoro-2-picoline; 2-(Trifluoromethyl)pyridine; alpha,alpha,alpha-Trifluoro-2-picoline; 2-(Trifluoromethyl)pyridine; α,α,α-三氟-2-甲基吡啶; 2-三氟甲基吡啶; 2-(三氟甲基)吡啶

Database IDs

• CAS Number: 368-48-9
• EC Number: 000-000-0
• MDL Number: MFCD02183562
• Beilstein Number: 3112
• PubChem SID: 24883279; 160973630
• PubChem CID: 136199

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0192347
• LogD (pH = 7.4): 2.0192716
• Log P: 2.019272
• Molar Refractivity: 29.5028 cm^3
• Polarizability: 10.718223 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Physical Property

• Boiling Point: 139-141 °C; 139-141°C; 139-141°C
• Flash Point: 107.6 °F; 42 °C; 42°C(108°F)
• Density: 1.275 g/mL at 25 °C; 1.28
• Refractive Index: 1.418; 1.4180; n20/D 1.419
• Hydrophobicity(logP): 1.675

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4F3N

DETAILS

Sigma Aldrich - 643572

Packaging
1, 5 g in glass bottle

REFERENCES

• Lithiation with n-BuLi/LiOCH₂CH₂NMe₂ takes place at the 6-position, affording access to 6-substituted derivatives. With LiTMP (see 2,2,6,6-Tetramethylpiperidine, A18712), 3-lithiation occurs: Eur. J. Org. Chem., 1569 (2003).