5-bromo-2-(trifluoromethyl)pyridine

• ChemBase ID: 16193
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1(cnc(cc1)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-4-1-2-5(11-3-4)6(8,9)10/h1-3H
• InChIKey: RPFAUCIXZGMCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(trifluoromethyl)pyridine
• Synonyms: 5-Bromo-2-(trifluoromethyl)pyridine 97%; 5-Bromo-2-(trifluoromethyl)pyridine; 5-Bromo-2-(trifluoromethyl)pyridine; 5-溴-2-三氟甲基吡啶; 5-溴-2-(三氟甲基)吡啶

Database IDs

• CAS Number: 436799-32-5
• MDL Number: MFCD06657686
• PubChem SID: 160979500; 24884502
• PubChem CID: 2761197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7880242
• LogD (pH = 7.4): 2.788025
• Log P: 2.788025
• Molar Refractivity: 37.1256 cm^3
• Polarizability: 13.943729 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C; 39-45°C; 41-45 °C
• Boiling Point: 68-70°C/10mm; 76-78°C/18mm
• Flash Point: 172.4 °F; 78 °C; 78°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Hygroscopic/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrF3N

DETAILS

Sigma Aldrich - 661104

Application
Regioselective C-4 deprotonation with LDA and trapping with carbon dioxide leads to the corresponding C-4 acid.1
Packaging
5 g in glass bottle
500 mg in glass bottle