4-Chloro-2-fluorobenzotrifluoride

Base Information

• Chemical Name: 4-Chloro-2-fluorobenzotrifluoride
• CAS No.: 94444-59-4
• Molecular Formula: C7H3 Cl F4
• Molecular Weight: 198.547
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID80557709
• Nikkaji Number: J2.836.954I
• Wikidata: Q72450609
• Mol file: 94444-59-4.mol

Synonyms:4-Chloro-2-fluorobenzotrifluoride;94444-59-4;4-chloro-2-fluoro-1-(trifluoromethyl)benzene;Benzene, 4-chloro-2-fluoro-1-(trifluoromethyl)-;MFCD03412199;SCHEMBL3919252;DTXSID80557709;AKOS015890019;AC-4127;AM62153;PS-8237;4-chloro-2-fluoro-1-(trifluoromethyl)benzene, 4-chloro-alpha,alpha,alpha-2-tetrafluorotoluene;2-fluoro-4-chloro-1-trifluoromethyl-benzene;CS-0311866;A844959;4-chloranyl-2-fluoranyl-1-(trifluoromethyl)benzene;J-514939

Chemical Property of 4-Chloro-2-fluorobenzotrifluoride

Chemical Property:

• Vapor Pressure: 4.56mmHg at 25°C
• Boiling Point: 152°Cat760mmHg
• Flash Point: 50.7°C
• PSA: 0.00000
• Density: 1.427g/cm³
• LogP: 3.49790
• Storage Temp.: 2-8°C
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.9859404
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

98%min ^*data from raw suppliers

4-Chloro-2-fluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)F)C(F)(F)F

Technology Process of 4-Chloro-2-fluorobenzotrifluoride

There total 2 articles about 4-Chloro-2-fluorobenzotrifluoride 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:

5-chloro-2-trifluoromethylnitrobenzene (25889-38-7) → 2-fluoro-4-chloro-1-trifluoromethyl-benzene (94444-59-4)

Guidance literature:

With potassium fluoride; tetraphenylphosphonium bromide; In dimethyl sulfoxide; at 130 ℃; for 20h;

DOI:10.1016/S0022-1139(00)80394-2

Reference yield:

→ 2-trifluoromethyl-4-chlorofluorobenzene (89634-74-2) + 2-fluoro-4-chloro-1-trifluoromethyl-benzene (94444-59-4)

Guidance literature:

Reference yield: 61.0%

2-fluoro-4-chloro-1-trifluoromethyl-benzene (94444-59-4) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-(3-Fluoro-4-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester (847547-12-0)

Guidance literature:

With sodium t-butanolate; palladium diacetate; johnphos; In toluene; at 80 ℃;

upstream raw materials:

5-chloro-2-trifluoromethylnitrobenzene

Downstream raw materials:

4-(3-Fluoro-4-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

C₁₂H₁₂F₄O₂

Refernces

• 1、 -. "Preparation of substituted fluorobenzenes". . . Retrieved 2008/06/13.