2,4,6-Trifluorobenzoyl chloride

Base Information

• Chemical Name: 2,4,6-Trifluorobenzoyl chloride
• CAS No.: 79538-29-7
• Molecular Formula: C7H2 Cl F3 O
• Molecular Weight: 194.54
• Hs Code.: 29163900
• European Community (EC) Number: 642-590-8
• DSSTox Substance ID: DTXSID10229760
• Wikidata: Q72510950
• Mol file: 79538-29-7.mol

Synonyms:2,4,6-Trifluorobenzoyl chloride;79538-29-7;2,4,6-trifluorobenzoylchloride;2,4,6-trifluoro-benzoyl chloride;SCHEMBL289690;DTXSID10229760;2,4,6-tri-fluorobenzoyl chloride;AMY38536;BCP17049;CK1092;MFCD00070810;AKOS005064034;2,4,6-TrifluorobenZoyl chloride, 95%;PS-10694;FT-0609866;2,4,6-Trifluorobenzoyl chloride, AldrichCPR;A839709

Chemical Property of 2,4,6-Trifluorobenzoyl chloride

Chemical Property:

• Appearance/Colour: colorless liquid.
• Refractive Index: 1.4825-1.4845
• Boiling Point: 151.8 ºCat 760 mmHg
• Flash Point: 45.6 ºC
• PSA: 17.07000
• Density: 1.514 g/cm³
• LogP: 2.48290
• Sensitive.: Lachrymatory
• Water Solubility.: hydrolysis in water
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 193.9746269
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

99.9% ^*data from raw suppliers

2,4,6-Trifluorobenzoylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,T
• Statements: 34-25
• Safety Statements: 45-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1F)C(=O)Cl)F)F

Technology Process of 2,4,6-Trifluorobenzoyl chloride

There total 2 articles about 2,4,6-Trifluorobenzoyl 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: 100.0%

2,4,6-trifluorobenzoic acid (28314-80-9) → 2,4,6-trifluorobenzoyl chloride (79538-29-7)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 25 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.ejmech.2019.02.047

Reference yield:

→ 2,4,6-trifluorobenzoyl chloride (79538-29-7)

Guidance literature:

entspr. Benzoesaeure (8), Thionylchlorid, Pyridin (wenig), Erhitzen;

Reference yield: 100.0%

(6-aminopyridin-2-yl)(1-methylpiperidin-4-yl)methanone (613678-03-8) + 2,4,6-trifluorobenzoyl chloride (79538-29-7) → Lasmiditan (439239-90-4)

Guidance literature:

In 1,4-dioxane; for 3h; Product distribution / selectivity; Heating / reflux;

upstream raw materials:

2,4,6-trifluorobenzoic acid

Downstream raw materials:

ethyl 2,4,6-trifluorobenzoate

4-(3-hydroxyphenyl)-1-(2,4,6-trifluorobenzoyl)piperidine

C₂₃H₁₆ClF₃N₂SO₃

C₂₃H₁₆ClF₃N₂SO₃

Refernces

• 1、 Madikizela, Balungile,Eckhardt, Tamira,Goddard, Richard,Richter, Adrian,Lins, Anika,Lehmann, Christoph,Imming, Peter,Seidel, Rüdiger W.. "Synthesis, structural characterization and antimycobacterial evaluation of several halogenated non-nitro benzothiazinones". . p. 1523 - 1533. Retrieved 2021/06/14.
• 2、 -. "PROCESS FOR PREPARATION OF LASMIDITAN". Paragraph 0164; 0167; 0172. . Retrieved 2020/06/01.