3-(Trifluoromethyl)phenyl chloroformate

Base Information

• Chemical Name: 3-(Trifluoromethyl)phenyl chloroformate
• CAS No.: 95668-29-4
• Molecular Formula: C8H4 Cl F3 O2
• Molecular Weight: 224.567
• Hs Code.: 2916399090
• European Community (EC) Number: 625-917-9
• DSSTox Substance ID: DTXSID90407867
• Wikidata: Q82213213
• Mol file: 95668-29-4.mol

Synonyms:3-(Trifluoromethyl)phenyl chloroformate;95668-29-4;[3-(trifluoromethyl)phenyl] carbonochloridate;3-(trifluoromethyl)phenyl carbonochloridate;MFCD02093719;3-(TRIFLUOROMETHYL)PHENYLCHLOROFORMATE;SCHEMBL1124259;DTXSID90407867;3-trifluoromethylphenyl chloroformate;GEO-03757;AKOS015916303;MS-20603;3-(Trifluoromethyl)phenyl chloroformate, 95%;EN300-271046;F1913-0635

Chemical Property of 3-(Trifluoromethyl)phenyl chloroformate

Chemical Property:

• Vapor Pressure: 1.09 psi ( 20 °C)
• Refractive Index: 1.462
• Boiling Point: 201°C at 760 mmHg
• Flash Point: 185 °F
• PSA: 26.30000
• Density: 1.444g/cm³
• LogP: 3.44300
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 223.9851915
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(Trifluoromethyl)phenylChloroformate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-34
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Trifluoromethyl)phenyl chloroformate

There total 3 articles about 3-(Trifluoromethyl)phenyl chloroformate 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:

phosgene (75-44-5) + 3-Trifluoromethylphenol (98-17-9) → 3-(trifluoromethyl)phenyl carbonochloridate (95668-29-4)

Guidance literature:

With N,N-dimethyl-aniline; In ethyl acetate; toluene; for 1h;

DOI:10.1021/jm00020a012

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 3-Trifluoromethylphenol (98-17-9) → 3-(trifluoromethyl)phenyl carbonochloridate (95668-29-4)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 3h;

DOI:10.1016/j.bioorg.2020.104496

Reference yield:

→ 3-(trifluoromethyl)phenyl carbonochloridate (95668-29-4)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 3h;

upstream raw materials:

phosgene

3-Trifluoromethylphenol

bis(trichloromethyl) carbonate

Downstream raw materials:

3-(trifluoromethyl)phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate trifluoroacetate

3-(trifluoromethyl)phenyl (7R,8aS)-7-[(5-cyclopropylpyrazin-2-yl)oxy]hexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

C₁₉H₁₅F₃N₂O₃

3-ethyl 2-(3-(trifluoromethyl)phenyl) 3,4-dihydroisoquinoline-2,3(1H)-dicarboxylate

Refernces

• 1、 -. "Artemisinin derivatives containing piperazine ring and fluorine element, and preparation method and application of artemisinin derivatives". Paragraph 0079; 0111; 0114; 0115. . Retrieved 2020/04/06.
• 2、 Ortar, Giorgio,Petrocellis, Luciano De,Moriello, Aniello Schiano,Allarà, Marco,Morera, Enrico,Nalli, Marianna,Marzo, Vincenzo Di. "Tetrahydro-β-carboline derivatives targeting fatty acid amide hydrolase (FAAH) and transient receptor potential (TRP) channels". . p. 138 - 142. Retrieved 2013/02/23.