2,4-Difluorobenzotrifluoride

Base Information

• Chemical Name: 2,4-Difluorobenzotrifluoride
• CAS No.: 64248-61-9
• Molecular Formula: C7H3F5
• Molecular Weight: 182.093
• Hs Code.: 2903999090
• European Community (EC) Number: 805-931-3
• DSSTox Substance ID: DTXSID50559452
• Nikkaji Number: J2.844.414A
• Wikidata: Q72462583
• Mol file: 64248-61-9.mol

Synonyms:2,4-Difluorobenzotrifluoride;64248-61-9;2,4-Difluoro-1-(trifluoromethyl)benzene;Benzene, 2,4-difluoro-1-(trifluoromethyl)-;MFCD04972808;SCHEMBL4084187;DTXSID50559452;AKOS005064085;AC-4136;AC-4138;AM62059;CS-W003218;AS-18472;SY031418;EN300-1699127;J-507212

Chemical Property of 2,4-Difluorobenzotrifluoride

Chemical Property:

• Boiling Point: 109.081 °C at 760 mmHg
• Flash Point: 27.021 °C
• PSA: 0.00000
• Density: 1.386 g/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:

99% ^*data from raw suppliers

2,4-Difluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)F)C(F)(F)F

Technology Process of 2,4-Difluorobenzotrifluoride

There total 6 articles about 2,4-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: 94.0%

[nBu4N][Ag(2,4-difluorophenyl)(CF3)3] → 2,4-difluoro-1-(trifluoromethyl)benzene (64248-61-9) + [nBu4N][Ag(CF3)2]

Guidance literature:

In chloroform-d1; at 85 ℃; for 9h; Kinetics; Inert atmosphere; Glovebox; Sealed tube;

DOI:10.1021/acs.organomet.1c00195

Reference yield: 72.0%

2,4-difluoro-benzoic acid (1583-58-0) → 2,4-difluoro-1-(trifluoromethyl)benzene (64248-61-9)

Guidance literature:

With sulfur tetrafluoride; hydrogen fluoride; at 85 ℃; for 24h; Autoclave; Inert atmosphere;

DOI:10.1021/acs.joc.9b03011

Reference yield:

trifluoromethylcopper(I) (77152-08-0) + 2,4-difluorophenylboronic acid (144025-03-6) → 1,3-Difluorobenzene (372-18-9) + 2,4-difluoro-1-(trifluoromethyl)benzene (64248-61-9)

Guidance literature:

With oxygen; triethylamine tris(hydrogen fluoride); In N,N-dimethyl-formamide; toluene; at 25 ℃; for 4h;

DOI:10.1002/anie.201201613

upstream raw materials:

2,4-difluoro-5-chlorobenzotrifluoride

trifluoromethylcopper(I)

2,4-difluorophenylboronic acid

2,4-difluoro-benzoic acid

Downstream raw materials:

C₉H₈F₄O

C₉H₈F₄O

2,6-difluoro-3-(trifluoromethyl)benzoic acid

(5-Fluoro-2-trifluoromethyl-phenyl)-hydrazine hydrochloride