2,4,6-tris(trifluoromethyl)benzoyl Chloride

Base Information

• Chemical Name: 2,4,6-tris(trifluoromethyl)benzoyl Chloride
• CAS No.: 135130-97-1
• Molecular Formula: C10H2ClF9O
• Molecular Weight: 344.5609088
• DSSTox Substance ID: DTXSID20455215
• Wikidata: Q82277129
• Mol file: 135130-97-1.mol

Synonyms:2,4,6-tris(trifluoromethyl)benzoyl Chloride;135130-97-1;SCHEMBL18394005;DTXSID20455215;NASZWNYHQOQNPY-UHFFFAOYSA-N;2,4,6-TRIS(TRIFLUOROMETHYL)BENZOYLCHLORIDE

Chemical Property of 2,4,6-tris(trifluoromethyl)benzoyl Chloride

Chemical Property:

• Boiling Point: 199.7±40.0 °C(Predicted)
• PSA: 17.07000
• Density: 1.592±0.06 g/cm3(Predicted)
• LogP: 5.12200
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 1
• Exact Mass: 343.9650458
• Heavy Atom Count: 21
• Complexity: 373

Purity/Quality:

99%+ ^*data from raw suppliers

2,4,6-Tris(trifluoromethyl)benzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(F)(F)F)C(=O)Cl)C(F)(F)F)C(F)(F)F
• Uses: 2,4,6-Tris(trifluoromethyl)benzoyl Chloride is an intermediate in the synthesis of 2,4,6-Tris(trifluoromethyl)aniline (T876695). 2,4,6-Tris(trifluoromethyl)aniline, is a Fluorinated substituents that have become valuable tool in medical chemistry. It can also be used for the preparation of azo dyes containing fluorine.

Technology Process of 2,4,6-tris(trifluoromethyl)benzoyl Chloride

There total 2 articles about 2,4,6-tris(trifluoromethyl)benzoyl Chloride 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: 85.0%

2,4,6-tris(trifluoromethyl)benzoic acid (25753-26-8) → 2,4,6-tris(trifluoromethyl)benzoyl chloride (135130-97-1)

Guidance literature:

With phosphorus pentachloride; In tetrachloromethane; for 1h; Heating;

DOI:10.1016/S0022-1139(97)00097-3

Reference yield:

1,3,5-tris(trifluoromethyl)benzene (729-81-7) → 2,4,6-tris(trifluoromethyl)benzoyl chloride (135130-97-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / n-BuLi / hexane; diethyl ether / 1.) -5 deg C, 2.) 2 h

2: 85 percent / PCl₅ / CCl₄ / 1 h / Heating

With n-butyllithium; phosphorus pentachloride; In tetrachloromethane; diethyl ether; hexane;

DOI:10.1016/S0022-1139(97)00097-3

Reference yield: 99.0%

2,4,6-tris(trifluoromethyl)benzoyl chloride (135130-97-1) + N,N,N',N'-tetramethylguanidine (80-70-6) → N,N,N',N'-tetramethyl-N''-(2,4,6-tris-trifluoromethyl-benzoyl)-guanidine

Guidance literature:

In diethyl ether; at 20 ℃; for 0.5h;

DOI:10.1016/S0022-1139(02)00337-8

upstream raw materials:

2,4,6-tris(trifluoromethyl)benzoic acid

1,3,5-tris(trifluoromethyl)benzene

Downstream raw materials:

2,4,6-Tris-(trifluormethyl)-benzamid