2,5-Difluorobenzotrifluoride

Base Information

• Chemical Name: 2,5-Difluorobenzotrifluoride
• CAS No.: 393-38-4
• Molecular Formula: C7H3F5
• Molecular Weight: 182.093
• Hs Code.: 2903999090
• European Community (EC) Number: 639-313-8
• DSSTox Substance ID: DTXSID60455597
• Nikkaji Number: J3.468.864H
• Mol file: 393-38-4.mol

Synonyms:2,5-Difluorobenzotrifluoride;393-38-4;1,4-difluoro-2-(trifluoromethyl)benzene;Benzene, 1,4-difluoro-2-(trifluoromethyl)-;MFCD00042494;1,4-difluoro-2-trifluoromethyl-benzene;starbld0000405;SCHEMBL7265211;DTXSID60455597;BLDOSVXRDMTZQE-UHFFFAOYSA-N;AC1273;AKOS005258182;AM62301;1-(Trifluoromethyl)-2,5-difluorobenzene;AS-19912;SY018439;A6587;D4933;FT-0656212;EN300-301172

Chemical Property of 2,5-Difluorobenzotrifluoride

Chemical Property:

• Vapor Pressure: 24.535mmHg at 25°C
• Melting Point: -14℃
• Refractive Index: 1.3940
• Boiling Point: 113.5°C at 760 mmHg
• Flash Point: 29.127°C
• PSA: 0.00000
• Density: 1.386g/cm³
• LogP: 2.98360
• 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:

97% ^*data from raw suppliers

2,5-Difluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 23-26-37-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)C(F)(F)F)F
• Uses: 2,5-Difluorobenzotrifluoride is used in the studies of the rhodium NHC catalyzed hydrodefluorination of polyfluorotoluenes.

Technology Process of 2,5-Difluorobenzotrifluoride

There total 6 articles about 2,5-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:

α,α,α-trifluorotoluene (98-08-8) → 4-Fluorobenzotrifluoride (402-44-8) + 3-fluoro-trifluoromethylbenzene (401-80-9) + 1-fluoro-2-trifluoromethylbenzene (392-85-8) + 2,5-difluoro(trifluoromethyl)benzene (393-38-4)

Guidance literature:

With xenon difluoride; boron trifluoride diethyl etherate; at 0 - 25 ℃; Reagent/catalyst; Cooling with ice;

DOI:10.1134/S1070428016100055

Reference yield:

4-fluoro-2-(trifluoromethyl)aniline (393-39-5) → 2,5-difluoro(trifluoromethyl)benzene (393-38-4)

Guidance literature:

With hydrogenchloride; at 0 ℃; Diazotization_.Umsetzung mit NaBF₄ und Erhitzen des entstandenen Diazonium-tetrafluoroborats;

DOI:10.1021/ja01239a056

Reference yield:

3-fluoro-trifluoromethylbenzene (401-80-9) → 2,5-difluoro(trifluoromethyl)benzene (393-38-4)

Guidance literature:

Multi-step reaction with 3 steps

1: concentrated H₂SO₄; concentrated HNO₃

2: iron; aqueous ammonium chloride

3: aqueous HCl / 0 °C / Diazotization_.Umsetzung mit NaBF₄ und Erhitzen des entstandenen Diazonium-tetrafluoroborats

With hydrogenchloride; sulfuric acid; ammonium chloride; nitric acid; iron;

DOI:10.1021/ja01239a056

upstream raw materials:

4-fluoro-2-(trifluoromethyl)aniline

3-fluoro-trifluoromethylbenzene

4-fluoro-1-nitro-2-trifluoromethyl-benzene

perfluorotoluene

Downstream raw materials:

2,5-difluoro-3-trifluoromethyl-aniline

N-<2,5-Difluor-3-trifluormethyl-phenyl>-carbamidsaeureethylester

N-<2,5-Difluor-3-trifluormethyl-phenyl>-carbamidsaeureisopropylester

2,5-difluoro-1-nitro-3-trifluoromethyl-benzene