3,4-Dichlorobenzotrifluoride

Base Information

• Chemical Name: 3,4-Dichlorobenzotrifluoride
• CAS No.: 328-84-7
• Molecular Formula: C7H3Cl2F3
• Molecular Weight: 215.002
• Hs Code.: 29036990
• European Community (EC) Number: 206-337-1
• UN Number: 3265
• UNII: 7G60XCU4GG
• DSSTox Substance ID: DTXSID5027142
• Nikkaji Number: J31.770E
• Wikidata: Q27268232
• ChEMBL ID: CHEMBL3184329
• Mol file: 328-84-7.mol

Synonyms:3,4-DCBTE;3,4-dichlorobenzotrifluoride

Chemical Property of 3,4-Dichlorobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear colourless to slightly yellow liquid
• Vapor Pressure: 1.6 mm Hg ( 20 °C)
• Melting Point: -13--12 °C(lit.)
• Refractive Index: 1.475
• Boiling Point: 175.9 °C at 760 mmHg
• Flash Point: 65.6 °C
• PSA: 0.00000
• Density: 1.464 g/cm³
• LogP: 4.01220
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly)
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.9563900
• Heavy Atom Count: 12
• Complexity: 157
• Transport DOT Label: Corrosive

Purity/Quality:

≥99% ^*data from raw suppliers

3,4-Dichlorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 36/37/38-34-22
• Safety Statements: 26-36/37/39-45-60-20

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)Cl
• Uses: 3,4-Dichlorobenzotrifluoride has been used in the preparation of:3,4-difluorobenzotrifluoride by a KF exchange reaction2-chloro-4-trifluoromethylphenyl 4-nitrophenylether (RH-2512), potential diphenyl ether herbicide

Technology Process of 3,4-Dichlorobenzotrifluoride

There total 29 articles about 3,4-Dichlorobenzotrifluoride 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: 97.0%

3,4-dichloroiodobenzene (20555-91-3) + 4-[2,2,2-trifluoro-1-(trimethylsilyloxy)ethyl]morpholine (289706-46-3) → 1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7)

Guidance literature:

With copper(l) iodide; 1,10-Phenanthroline; cesium fluoride; In diethylene glycol dimethyl ether; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1002/adsc.201000825

Reference yield: 82.46%

4-chlorobenzotrifluoride (98-56-6) → 1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) + 2,4,5-trichloro-1-(trifluoromethyl)benzene (56148-83-5) + 1-trifluoromethyl-3,4,5-trichlorobenzene (50594-82-6)

Guidance literature:

With sulfuric acid; chlorine; aluminum (III) chloride; iron; at 110 ℃; Product distribution / selectivity;

Reference yield: 71.5%

3,4,5-trichlorotrichlorotoluene (66682-07-3) + 2,3,4,5-tetrachloro-1-(trichloromethyl)benzene (2136-87-0) + 3,4-dichloro-1-trichloromethylbenzene (13014-24-9) + 2,4,5-trichloro-1-(trichloromethyl)benzene (27020-90-2) → hydrogenchloride (7647-01-0,15364-23-5) + 1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) + 2,4,5-trichloro-1-(trifluoromethyl)benzene (56148-83-5) + 1-trifluoromethyl-3,4,5-trichlorobenzene (50594-82-6) + 2,3,4,5-tetrachloro-1-(trifluoromethyl)benzene (97985-54-1)

Guidance literature:

With hydrogen fluoride; at 5 - 120 ℃; for 2h; under 15001.5 Torr; Product distribution / selectivity;

upstream raw materials:

3,4-dichloro-1-trichloromethylbenzene

1-trifluoromethyl-3,4,5-trichlorobenzene

α,α,α-trifluorotoluene

1,2-Dichloro-4-(tris-methylsulfanyl-methyl)-benzene

Downstream raw materials:

C₁₄H₉ClF₃NO₃

C₁₆H₁₃ClF₃NO₄

2-chloro-1-[3-(1-methylethoxy)-4-nitrophenoxy]-4-(trifluoromethyl)-benzene

methyl 2-(2-chloro-4-trifluoromethylphenylamino)-3-methylbutanoate

Refernces

• 1、 -. "Efficient chlorination process of 3,4-dichlorobenzotrifluoride". Paragraph 0025-0028. . Retrieved 2019/12/02.
• 2、 -. "Continuous synthesis method of aromatic fluorine-containing compound and synthesis equipment thereof". Paragraph 0043; 0052-0055. . Retrieved 2017/10/26.