3,4-Difluorobenzotrifluoride

Base Information

• Chemical Name: 3,4-Difluorobenzotrifluoride
• CAS No.: 32137-19-2
• Molecular Formula: C7H3F5
• Molecular Weight: 182.093
• Hs Code.: 29039990
• DSSTox Substance ID: DTXSID80345229
• Nikkaji Number: J144.799H
• Wikidata: Q72462577
• Mol file: 32137-19-2.mol

Synonyms:3,4-Difluorobenzotrifluoride;32137-19-2;1,2-Difluoro-4-(trifluoromethyl)benzene;Benzene, 1,2-difluoro-4-(trifluoromethyl)-;MFCD00077510;alpha,alpha,alpha,3,4-Pentafluorotoluene;SCHEMBL2147584;DTXSID80345229;AKOS005063452;AM61465;CS-W017133;PS-11685;SY032395;1,2-Difluoro-4-(trifluoromethyl)benzene #;A5784;D3370;FT-0614282;EN300-27265;(R)-3,4-DIHYDROXY-BUTYRICACIDMETHYLESTER;2,4-Difluoro-1-trifluoromethyl-benzene

Chemical Property of 3,4-Difluorobenzotrifluoride

Chemical Property:

• Appearance/Colour: Clear colorless to light yellow liquid
• Vapor Pressure: 29.5mmHg at 25°C
• Melting Point: 95-98 °C
• Refractive Index: 1.388-1.392
• Boiling Point: 104.2 °C at 760 mmHg
• Flash Point: 24.7 °C
• PSA: 0.00000
• Density: 1.386 g/cm³
• LogP: 2.98360
• Storage Temp.: Flammables area
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 182.01549091
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

98% ^*data from raw suppliers

3,4-Difluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, F
• Hazard Codes: Xi-F,F,Xi
• Statements: 36/37/38-11
• Safety Statements: 37/39-26-16-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)F)F
• Uses: 3,4-Difluorobenzotrifluoride is a reactant in the preparation of arylacetonitriles.

Technology Process of 3,4-Difluorobenzotrifluoride

There total 8 articles about 3,4-Difluorobenzotrifluoride 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: 89.1%

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) → 1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2)

Guidance literature:

With potassium fluoride; C₆H₁₀BNO₄; In acetonitrile; at 20 ℃; for 23h; Solvent; Temperature;

Reference yield: 65.0%

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2)

Guidance literature:

With potassium fluoride; phthalolyl chloride; tetramethlyammonium chloride; In sulfolane; at 180 ℃; for 6h; Mechanism; Product distribution; effect of other nitrite ion traps; other substrates;

DOI:10.1021/jo00022a037

Reference yield: 49.0%

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) → 1,2-difluoro-4-(trifluoromethyl)benzene (32137-19-2) + 1-chloro-2-fluoro-4-(trifluoromethyl)benzene (32137-20-5) + 3-chloro-4-fluoro benzotrifluoride (78068-85-6)

Guidance literature:

With potassium carbonate; cesium fluoride; In dimethyl sulfoxide; for 13h; Heating;

DOI:10.1016/S0022-1139(00)85002-2

upstream raw materials:

1,2-dichloro-4-(trifluoromethyl)benzene

2-chloro-3-nitro-5-trifluoromethylbenzene

1,2,7,7,8,8-Hexafluoro-5-trifluoromethyl-bicyclo[2.2.2]octa-2,5-diene

3,4-difluoro-5-chloro-α,α,α-trifluorotoluene

Downstream raw materials:

3,4-Difluorobenzoic acid

ethyl 1-benzyl-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxylate

1,2-dichloro-4-(trifluoromethyl)benzene

[2-fluoro-4-(trifluoromethyl)phenyl]acetonitrile

Refernces

• 1、 -. "A kind of boron-containing compounds and their use in catalytic fluorination reaction (by machine translation)". Paragraph 0034-0037; 0050-0053. . Retrieved 2019/05/28.
• 2、 Maggini, Michele,Passudetti, Margherita,Gonzales-Trueba, Guadalupe,Prato, Maurizio,Quintily, Ugo,Scorrano, Gianfranco. "A General Procedure for the Fluorodenitration of Aromatic Substrates". . p. 6406 - 6411. Retrieved 2007/10/02.