1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• CAS No.: 76437-40-6
• Molecular Formula: C8H2BrF7
• Molecular Weight: 310.997
• Hs Code.: 29039990
• European Community (EC) Number: 624-630-6
• DSSTox Substance ID: DTXSID80227253
• Mol file: 76437-40-6.mol

Synonyms:4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide;TTBB

Chemical Property of 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Vapor Pressure: 0.38 psi ( 20 °C)
• Refractive Index: n20/D 1.448(lit.)
• Boiling Point: 190 °C at 760 mmHg
• Flash Point: 68.7 °C
• PSA: 0.00000
• Density: 1.837 g/cm³
• LogP: 4.15670
• Sensitive.: Lachrymatory
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 309.92281
• Heavy Atom Count: 16
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

4-(Bromomethyl)-2,3,5,6-tetrafluoro-benzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C；Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F)Br
• Uses: 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide, TTBB) may be employed as an alternate of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection during gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS). TTBB may be employed as derivatization reagent for the characterization and quantitation of DNA and hemoglobin adducts.

Technology Process of 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

There total 11 articles about 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.4%

2,3,5,6-tetrafluoro-4-trifluoromethylbenzyl alcohol (79674-46-7) → 2,3,5,6-tetrafluoro-4-trifluoromethyl benzyl bromide (76437-40-6)

Guidance literature:

With triphenyl phosphite; In chloroform; at 0 ℃; Solvent; Reagent/catalyst;

Reference yield:

1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene (778-35-8) → 2,3,5,6-tetrafluoro-4-trifluoromethyl benzyl bromide (76437-40-6)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane;

Reference yield:

2,3,5,6-tetrafluoroterephthalic acid (652-36-8) → 2,3,5,6-tetrafluoro-4-trifluoromethyl benzyl bromide (76437-40-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: thionyl chloride / 0 °C / Reflux

2.1: ethanol; sodium hydroxide / 0 °C / Reflux

3.1: pyridine hydrogenfluoride / 0.17 h

3.2: 36 h / 58 °C

4.1: borane-THF / tetrahydrofuran / 10 °C

5.1: triphenyl phosphite / chloroform / 0 °C

With triphenyl phosphite; thionyl chloride; borane-THF; ethanol; pyridine hydrogenfluoride; sodium hydroxide; In tetrahydrofuran; chloroform;

upstream raw materials:

1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene

diethoxy 2,3,5,6-tetrafluoroterephthalate

2,3,5,6-tetrafluoro-(4-ethoxycarbonyl)benzoic acid

2,3,5,6-tetrafluoroterephthalic acid

Downstream raw materials:

2-hydroxy-TTBA