4-tert-Butylphenacyl chloride

Base Information

• Chemical Name: 4-tert-Butylphenacyl chloride
• CAS No.: 21886-62-4
• Molecular Formula: C12H15ClO
• Molecular Weight: 210.704
• Hs Code.: 2914700090
• European Community (EC) Number: 672-281-3
• NSC Number: 23491
• DSSTox Substance ID: DTXSID30281921
• Nikkaji Number: J920.385K
• Wikidata: Q82016046
• Mol file: 21886-62-4.mol

Synonyms:21886-62-4;4-tert-Butylphenacyl chloride;2-chloro-4'-tert-butylacetophenone;1-(4-tert-butylphenyl)-2-chloroethanone;1-(4-(tert-butyl)phenyl)-2-chloroethanone;Ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-;4-(tert-Butyl)phenacyl chloride;1-(4-tert-Butyl-phenyl)-2-chloro-ethanone;1-(4-(tert-butyl)phenyl)-2-chloroethan-1-one;Ethanone, 2-chloro-1-(4-(1,1-dimethylethyl)phenyl)-;NSC23491;1-(4-tert-butylphenyl)-2-chloroethan-1-one;SCHEMBL260256;4-tert-butyl-phenacyl chloride;DTXSID30281921;4'-tert-butyl-2-chloroacetophenone;MFCD00171621;NSC 23491;NSC-23491;AKOS000115659;PS-11419;[4-(tert-Butyl)phenyl](chloromethyl) ketone;A4683;CS-0073137;FT-0630151;EN300-01981;VU0549369-1;SR-01000325713;2-chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone;SR-01000325713-1;Ethanone,2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-;Z56891292;F9995-0423

Chemical Property of 4-tert-Butylphenacyl chloride

Chemical Property:

• Vapor Pressure: 0.00112mmHg at 25°C
• Melting Point: 36 °C
• Refractive Index: 1.534
• Boiling Point: 300.488 °C at 760 mmHg
• Flash Point: 170.453 °C
• PSA: 17.07000
• Density: 1.059 g/cm³
• LogP: 3.40560
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 210.0811428
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-4’-tert-butylacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCl
• Uses: 2-Chloro-4’-tert-butylacetophenone is a useful reactant and reagent for the synthesis of organic compounds such as 3-?hydroxy-?β-?lactams and terfenadine-based analogs.

Technology Process of 4-tert-Butylphenacyl chloride

There total 6 articles about 4-tert-Butylphenacyl 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: 92.0%

tert-butylbenzene (253185-03-4,253185-04-5) + chloroacetyl chloride (79-04-9) → 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone (21886-62-4)

Guidance literature:

With aluminum (III) chloride; bismuth(III) chloride; In dichloromethane; at 0 - 5 ℃;

DOI:10.1080/10426500701842019

Reference yield: 90.0%

4-tert-Butylstyrene (1746-23-2,26009-55-2) → 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone (21886-62-4)

Guidance literature:

With magnesium(II) chloride hexahydrate; oxygen; lithium perchlorate; manganese(ll) chloride; In dichloromethane; acetone; at 40 ℃; for 40h; Electrochemical reaction;

DOI:10.1039/c9cc06746a

Reference yield: 86.0%

1-chloro-2-(4-tert-butylphenyl)acetylene (70615-49-5) → 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone (21886-62-4)

Guidance literature:

With tetrafluoroboric acid; water; In 2,2,2-trifluoroethanol; at 80 ℃; for 10h;

DOI:10.1016/j.tetlet.2016.09.088

upstream raw materials:

tert-butylbenzene

chloroacetyl chloride

4'-t-butylacetophenone

2-bromo-1-(4-(tert-butyl)phenyl)ethanone

Downstream raw materials:

4-(4-tert-Butyl-phenyl)-N¹-[1-phenyl-meth-(Z)-ylidene]-imidazole-1,2-diamine

1-(4-tert-Butyl-phenyl)-2-(2-chloro-4-nitro-phenylsulfanyl)-ethanone

8-bromo-2-(4-tert-butyl-phenyl)-imidazo[1,2-a]pyridine

4-[(4-tert-butyl)phenyl]-2-(diaminomethyleneimino)thiazole

Refernces

• 1、 Tian, Siyu,Jia, Xiaofei,Wang, Ling,Li, Baoying,Liu, Siyuan,Ma, Li,Gao, Wei,Wei, Yingqin,Chen, Jianbin. "The Mn-catalyzed paired electrochemical facile oxychlorination of styrenes: Via the oxygen reduction reaction". supporting information. p. 12104 - 12107. Retrieved 2019/10/14.
• 2、 Liu, Bei-Bei,Bai, Hui-Wen,Liu, Huan,Wang, Shun-Yi,Ji, Shun-Jun. "Cascade Trisulfur Radical Anion (S3?-) Addition/Electron Detosylation Process for the Synthesis of 1,2,3-Thiadiazoles and Isothiazoles". . p. 10281 - 10288. Retrieved 2018/07/25.