Phenyl trichloroacetate

Base Information

• Chemical Name: Phenyl trichloroacetate
• CAS No.: 10112-13-7
• Molecular Formula: C8H5 Cl3 O2
• Molecular Weight: 239.485
• Hs Code.: 2915400090
• NSC Number: 141459
• DSSTox Substance ID: DTXSID10301156
• Nikkaji Number: J1.809.204B
• Wikidata: Q82044788
• Mol file: 10112-13-7.mol

Synonyms:Phenyl trichloroacetate;phenyl 2,2,2-trichloroacetate;10112-13-7;Phenyl trichloroacetate #;SCHEMBL987567;DTXSID10301156;Trichloroacetic acid, phenyl ester;NSC141459;NSC-141459;phenyl 2,2,2-tris(chloranyl)ethanoate;2,2,2-trichloroacetic acid phenyl ester;A841510

Chemical Property of Phenyl trichloroacetate

Chemical Property:

• Vapor Pressure: 0.0306mmHg at 25°C
• Boiling Point: 244.3°C at 760 mmHg
• Flash Point: 95.7°C
• PSA: 26.30000
• Density: 1.485g/cm³
• LogP: 2.96220
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 237.935512
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Phenyl trichloroacetate

There total 9 articles about Phenyl trichloroacetate 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: 96.0%

(1-Trichloracetyl-4-dimethylaminopyridinium)-dimesylaminid + phenol (108-95-2,27073-41-2) → phenyl trichloroacetate (10112-13-7) + (4-Dimethylaminopyridinium)-dimesylaminid

Guidance literature:

In tetrachloromethane; 1.) 16 h, reflux, 2.) 48 h, 20 deg C;

Reference yield: 95.91%

trifluoroacetyl chloride (76-02-8) + phenol (108-95-2,27073-41-2) → phenyl trichloroacetate (10112-13-7)

Guidance literature:

With 1,1,1,3,3-pentafluoro-2,3-dichloropropane; at 60 - 80 ℃; for 9h; Large scale;

Reference yield:

Diphenyl phosphorochloridite (5382-00-3) + trifluoroacetyl chloride (76-02-8) → phenyl phosphorodichloridite (3426-89-9) + phenyl trichloroacetate (10112-13-7)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 0.5h; Mechanism;

upstream raw materials:

sodium phenoxide

trifluoroacetyl chloride

phenol

chlorotriphenoxy(trichloroacetyl)phosphorane

Downstream raw materials:

phenyl-(2,2,2-trichloro-acetylamino)-acetic acid

N-(Trichloroacetyl)glycine

phenol

C₂₁H₂₁Cl₃O₄

Refernces

• 1、 Norman et al.. "". . p. 518. Retrieved 1971.
• 2、 Tittal, Ram Kumar,Ram, Ram Nath,Nirwan, Ayushi,Ghule, Vikas D.,Kumar, Satish. "CuCl/bpy-promoted unusual Z-stereoselective synthesis of trichloroacetic acid phenyl ester for Hirshfeld surface analysis and DFT study". . p. 300 - 309. Retrieved 2019/03/12.
• 3、 Imanishi, Takahiro,Fujiwara, Yuta,Sawama, Yoshinari,Monguchi, Yasunari,Sajiki, Hironao. "Platinum on carbon-catalyzed precise reduction control of trichloromethyl to Geminal-dichloromethyl groups". supporting information; experimental part. p. 771 - 776. Retrieved 2012/06/30.