4-Fluorobenzotrichloride

Base Information

• Chemical Name: 4-Fluorobenzotrichloride
• CAS No.: 402-42-6
• Molecular Formula: C7H4Cl3F
• Molecular Weight: 213.466
• Hs Code.: 2903999090
• European Community (EC) Number: 206-942-0
• NSC Number: 10310
• UNII: N6PPN85NHB
• DSSTox Substance ID: DTXSID10193194
• Nikkaji Number: J213.652J
• Wikidata: Q83065905
• Mol file: 402-42-6.mol

Synonyms:4-Fluorobenzotrichloride;402-42-6;1-fluoro-4-(trichloromethyl)benzene;Benzene, 1-fluoro-4-(trichloromethyl)-;p-Fluoro-alpha,alpha,alpha-trichlorotoluene;p-Fluorobenzotrichloride;N6PPN85NHB;EINECS 206-942-0;NSC-10310;NSC10310;MFCD00018822;4-Fluoro benzotrichloride;UNII-N6PPN85NHB;SCHEMBL3158793;DTXSID10193194;NSC 10310;STL301943;AKOS016011075;FT-0618514;F87351;A825001;p-Fluoro-.alpha.,.alpha.,.alpha.-trichlorotoluene;p-Fluoro-.alpha.,.alpha.,.alpha.- trichlorotoluene

Chemical Property of 4-Fluorobenzotrichloride

Chemical Property:

• Refractive Index: 1.534
• Boiling Point: 218.7 °C at 760 mmHg
• Flash Point: 95.9 °C
• PSA: 0.00000
• Density: 1.472 g/cm³
• LogP: 3.65240
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 211.936261
• Heavy Atom Count: 11
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

4-Fluorobenzotrichloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/22-36/37/38
• Safety Statements: 26-36/37/39-27

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Fluorobenzotrichloride

There total 6 articles about 4-Fluorobenzotrichloride 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: 78.0%

4-Fluorobenzotrifluoride (402-44-8) → 4-fluoro-1-trichloromethylbenzene (402-42-6)

Guidance literature:

With aluminum (III) chloride; In benzene-d6; chlorobenzene; at 80 ℃; for 42h;

DOI:10.1039/c6ra09429e

Reference yield: 55.0%

4-Fluorobenzotrifluoride (402-44-8) + Ethyl oxalyl chloride (4755-77-5) → 4-fluoro-1-trichloromethylbenzene (402-42-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 2h;

DOI:10.1055/s-0036-1588382

Reference yield:

p-fluorotoluene (352-32-9) → 4-fluoro-1-trichloromethylbenzene (402-42-6)

Guidance literature:

With phosphorus pentachloride; chlorine; Irradiation_.UV-Licht;

upstream raw materials:

p-fluorotoluene

1-chloromethyl-4-fluorobenzene

4-Fluorobenzotrifluoride

fluorobenzene

Downstream raw materials:

4-Fluorobenzotrifluoride

p-FC₆H₄C(SCF₃)3

α,α,α',α'-tetrachloro-4,4'-difluoro-bibenzyl

trifluoromethoxy-4 fluoro-4' benzophenone

Refernces

• 1、 Goh, Kelvin K.K.,Sinha, Arup,Fraser, Craig,Young, Rowan D.. "Catalytic halodefluorination of aliphatic carbon-fluorine bonds". . p. 42708 - 42712. Retrieved 2016/05/19.