4-(Difluoromethyl)-1-fluorobenzene

Base Information

• Chemical Name: 4-(Difluoromethyl)-1-fluorobenzene
• CAS No.: 26132-51-4
• Molecular Formula: C7H5F3
• Molecular Weight: 146.112
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID10377831
• Nikkaji Number: J942.676K
• Wikidata: Q82167188
• Mol file: 26132-51-4.mol

Synonyms:4-(Difluoromethyl)-1-fluorobenzene;26132-51-4;1-(difluoromethyl)-4-fluorobenzene;MFCD07368983;SCHEMBL4048358;1-Difluoromethyl-4-fluorobenzene;DTXSID10377831;MGTAAMDWKNWRSS-UHFFFAOYSA-N;BBL101041;STL554835;AKOS005256045;MS-20137;CS-0450229;4-(Difluoromethyl)-1-fluorobenzene stabilized over potassium carbonate

Chemical Property of 4-(Difluoromethyl)-1-fluorobenzene

Chemical Property:

• Boiling Point: 127.9±30.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.201±0.06 g/cm3(Predicted)
• LogP: 2.76330
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.03433465
• Heavy Atom Count: 10
• Complexity: 95

Purity/Quality:

98%min ^*data from raw suppliers

4-(Difluoromethyl)-1-fluorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)F)F

Technology Process of 4-(Difluoromethyl)-1-fluorobenzene

There total 21 articles about 4-(Difluoromethyl)-1-fluorobenzene 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: 99.0%

C25H38AuClF3P → 4-fluoro-α,α-difluorotoluene (26132-51-4)

Guidance literature:

With tricyclohexylphosphine; In 1,1,2,2-tetrachloroethane; at 115 ℃; for 1.33333h; Reagent/catalyst; Inert atmosphere; Glovebox;

DOI:10.1021/acs.organomet.8b00579

Reference yield: 65.0%

p-fluorotoluene (352-32-9) → 4-fluoro-α,α-difluorotoluene (26132-51-4)

Guidance literature:

With sodium persulfate; silver nitrate; Selectfluor; In water; acetonitrile; at 80 ℃; for 5h; Inert atmosphere; Schlenk technique; Cooling with liquid nitrogen;

DOI:10.1002/anie.201400225

Reference yield: 27.4%

p-fluorotoluene (352-32-9) → 4-fluoro-α,α-difluorotoluene (26132-51-4) + 1-fluoro-4-(fluoromethyl)benzene (459-51-8) + 3-Methyl-3,6,6-trifluoro-1,4-cyclohexadiene (195886-85-2) + 3-Fluoromethyl-3,6,6-trifluoro-1,4-cyclohexadiene

Guidance literature:

With tetraethylammonium fluoride; In acetonitrile; Further byproducts given; Ambient temperature; electrolysis: smooth platinum sheets as the anode and the cathode, Ag/AgClO₄ as a reference electrode, 2.5 V, 2.7 F/mol;

DOI:10.1016/S0022-1139(97)00141-3

upstream raw materials:

4-fluorobenzaldehyde

4-fluorobenzal chloride

p-fluorotoluene

2,2-difluoro-1-phenylethanone

Downstream raw materials:

5-(difluoromethyl)-2-fluorobenzaldehyde

p-Fluor-α-difluorchlortoluol

Refernces

• 1、 Huang, Linwei,Liu, Wei,Zhao, Liang-Liang,Zhang, Zengyu,Yan, Xiaoyu. "Base-Catalyzed H/D Exchange Reaction of Difluoromethylarenes". . p. 3981 - 3988. Retrieved 2021/03/09.
• 2、 Lalloo, Naish,Malapit, Christian A.,Taimoory, S. Maryamdokht,Brigham, Conor E.,Sanford, Melanie S.. "Decarbonylative Fluoroalkylation at Palladium(II): From Fundamental Organometallic Studies to Catalysis". supporting information. p. 18617 - 18625. Retrieved 2021/11/16.