2,2,2-Trichloro-1-phenylethyl acetate

Base Information

• Chemical Name: 2,2,2-Trichloro-1-phenylethyl acetate
• CAS No.: 90-17-5
• Deprecated CAS: 126753-06-8,39347-18-7,39347-18-7
• Molecular Formula: C10H9Cl3O2
• Molecular Weight: 267.539
• European Community (EC) Number: 201-972-0
• NSC Number: 165582
• UNII: 4VE62Y0O29
• DSSTox Substance ID: DTXSID2047725
• Nikkaji Number: J50.598F
• Wikidata: Q22052707
• Metabolomics Workbench ID: 130622
• ChEMBL ID: CHEMBL3183831
• Mol file: 90-17-5.mol

Synonyms:2,2,2-Trichloro-1-phenylethyl acetate;90-17-5;Rose crystals;Rosacetol;alpha-(Trichloromethyl)benzyl acetate;Trichloromethylphenylcarbinyl acetate;Rosephenone;Trichlor phenyl methyl carbinyl acetate;NSC 165582;(2,2,2-trichloro-1-phenylethyl) acetate;EINECS 201-972-0;Trichloromethyl phenyl carbinyl acetate;.alpha.-(Trichloromethyl)benzyl acetate;BRN 2270144;Benzenemethanol, .alpha.-(trichloromethyl)-, acetate;UNII-4VE62Y0O29;AI3-02454;alpha-(Trichloromethyl)benzyl alcohol acetate;DTXSID2047725;alpha-(Trichloromethyl)benzenemethanol acetate;CHEBI:88586;alpha-trichloromethylbenzyl acetate;4VE62Y0O29;Benzenemethanol, alpha-(trichloromethyl)-, acetate;Acetic acid, .alpha.-(trichloromethyl)benzyl ester;ACETIC ACID, alpha-(TRICHLOROMETHYL)BENZYL ESTER;NSC-165582;EC 201-972-0;Benzyl alcohol, alpha-(trichloromethyl)-, acetate;2,2,2-trichlor-1-phenylethylacetat;C10H9Cl3O2;Triosol;Rosone;Crystal rose;Rose Ester;ROSECRYSTALS;SCHEMBL111839;a-Trichloromethylbenzyl acetate;CHEMBL3183831;DTXCID1027714;a-Trichloromethylbenzyl acetic acid;Tox21_302598;BBL018756;MFCD00000804;NSC165582;STL195338;TRICHLOROMETHYL BENZYL ACETATE;(Trichloromethyl)phenylcarbinyl acetate;AKOS015890369;alpha -(Trichloromethyl)benzyl acetate;alpha-Trichloromethylbenzyl acetic acid;CAS-90-17-5;NCGC00256726-01;AS-63220;2,2,2-Trichloro-1-phenylethyl acetate #;2-Acetoxy-1,1,1-trichloro-2-phenylethane;alpha-(Trichloromethyl)benzyl acetate, 99%;CS-0186463;FT-0621696;T3122;Acetic Acid alpha-(Trichloromethyl)benzyl Ester;Benzenemethanol, ?-(trichloromethyl)-, acetate;2,2,2 - trichloro - 1 - phenylethyl acetate;A843460;Acetic Acid 2,2,2-Trichloro-1-phenylethyl Ester;Benzyl alcohol, .alpha.-(trichloromethyl)-, acetate;W-109331;Benzenemethanol, alpha-(trichloromethyl)-, 1-acetate;Q22052707;Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate

Chemical Property of 2,2,2-Trichloro-1-phenylethyl acetate

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0.13Pa at 25℃
• Melting Point: 86-89 °C(lit.)
• Boiling Point: 351 °C at 760 mmHg
• PKA: 0.003[at 20 ℃]
• Flash Point: 145.1 °C
• PSA: 26.30000
• Density: 1.381 g/cm³
• LogP: 3.66100
• Solubility.: 28.72g/L in organic solvents at 20 ℃
• Water Solubility.: 16.56mg/L at 25℃
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 265.966813
• Heavy Atom Count: 15
• Complexity: 219

Purity/Quality:

99.9% ^*data from raw suppliers

α-(Trichloromethyl)benzyl Acetate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl
• Uses: Perfumes, fixative for essential oils and perfumes.

Technology Process of 2,2,2-Trichloro-1-phenylethyl acetate

There total 13 articles about 2,2,2-Trichloro-1-phenylethyl acetate 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: 89.0%

chloroform (67-66-3,8013-54-5) + benzylidene 1,1-diacetate (581-55-5) → 2,2,2-trichloro-1-phenylethyl acetate (90-17-5)

Guidance literature:

With potassium hydroxide; tert-butylammonium hexafluorophosphate(V); In toluene; at 20 ℃; for 6h;

DOI:10.1002/ejoc.200701034

Reference yield: 88.0%

acetic anhydride (108-24-7) + 2,2,2-trichloro-1-phenylethanol (2000-43-3) → 2,2,2-trichloro-1-phenylethyl acetate (90-17-5)

Guidance literature:

With pyridine; dmap; at 20 ℃; for 3h;

DOI:10.1021/ol027139u

Reference yield:

trichloromethylbenzyl alcohol + acetic anhydride (108-24-7) → 2,2,2-trichloro-1-phenylethyl acetate (90-17-5)

Guidance literature:

With solid super acid catalyst SO₄^-2/TiO₂; at 30 ℃; for 3h; Temperature; Large scale; Green chemistry;

upstream raw materials:

acetic acid

chloral

benzene

2,2,2-trichloro-1-phenylethanol

Downstream raw materials:

α-(dichloromethylbenzyl)acetate

phenylacetylene

α-Diethylamino-phenylessigsaeure-diethylamid

(2,2-dichlorovinyl)benzene

Refernces

• 1、 -. "Synthetic process of rosone". Paragraph 0024; 0027; 0030; 0033; 0035; 0037. . Retrieved 2018/07/30.
• 2、 Kryshtal, Galina V.,Zhdankina, Galina M.,Zlotin, Sergei G.. "Recoverable phase-transfer catalysts with fluorinated anions: Generation and reactions of dichlorocarbene and CCl3 anion in the heterogeneous system KOH(s)/CHCl3/nBu4NPF6". experimental part. p. 1777 - 1782. Retrieved 2009/04/11.