4'-Chlorovalerophenone

Base Information

• Chemical Name: 4'-Chlorovalerophenone
• CAS No.: 25017-08-7
• Molecular Formula: C11H13ClO
• Molecular Weight: 196.677
• Hs Code.: 29420000
• European Community (EC) Number: 246-566-4
• NSC Number: 76591
• UNII: S62TTW9MS5
• DSSTox Substance ID: DTXSID70179717
• Nikkaji Number: J236.030F
• Wikidata: Q72460631
• Mol file: 25017-08-7.mol

Synonyms:4'-Chlorovalerophenone;25017-08-7;1-(4-chlorophenyl)pentan-1-one;p-CHLOROVALEROPHENONE;1-Pentanone, 1-(4-chlorophenyl)-;S62TTW9MS5;EINECS 246-566-4;MFCD00018716;NSC-76591;1-(4-Chlorophenyl)-1-pentanone;NSC76591;4'-Chloropentanophenone;UNII-S62TTW9MS5;4-Chlorophenyl-1-pentanone;SCHEMBL1356249;DTXSID70179717;2,4-Di(tert-Amyl)phenoxyaceticacid;NSC 76591;AKOS009157308;CS-W015689;PS-8260;SY036871;AM20040014;C2041;FT-0618273;D71243

Chemical Property of 4'-Chlorovalerophenone

Chemical Property:

• Appearance/Colour: white to yellow crystalline low melting solid
• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 29-33 °C
• Refractive Index: 1.515
• Boiling Point: 287.6 °C at 760 mmHg
• Flash Point: 155.8 °C
• PSA: 17.07000
• Density: 1.078 g/cm³
• LogP: 3.71290
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 196.0654927
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

4''-Chlorovalerophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 4'-Chlorovalerophenone

There total 33 articles about 4'-Chlorovalerophenone 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%

2-(4-chlorophenyl)hexanamide (1085430-51-8) → 1-(4-chlorophenyl)pentan-1-one (25017-08-7)

Guidance literature:

With tetraethylammonium bromide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In acetonitrile; at 20 - 60 ℃;

DOI:10.1021/jo801580g

Reference yield: 95.0%

4-Cyanochlorobenzene (623-03-0) → 1-(4-chlorophenyl)pentan-1-one (25017-08-7)

Guidance literature:

In toluene; at -25 ℃; for 2h;

Reference yield: 93.0%

n-butyllithium (109-72-8,29786-93-4) + para-chlorobenzoic acid (74-11-3) → 1-(4-chlorophenyl)pentan-1-one (25017-08-7)

Guidance literature:

n-butyllithium; With copper(l) cyanide; In diethyl ether; hexane; at 0 ℃; for 0.0833333h; Inert atmosphere;

para-chlorobenzoic acid; In diethyl ether; hexane; at 0 - 20 ℃; for 15h; Inert atmosphere;

DOI:10.1021/ol202237j

upstream raw materials:

4-Cyanochlorobenzene

tetra-n-butylphosphonium iodide

N,N,N,N,N,N-hexamethylphosphoric triamide

n-butyllithium

Downstream raw materials:

4-(4-chloro-phenyl)-5-propyl-thiazol-2-ylamine

Refernces

• 1、 Huang, Congcong,Li, Weipeng,Liu, Gengtu,Pang, Yubo,Xie, Jin,Yuan, Xiang-Ai. "A Highly Efficient Dimeric Manganese-Catalyzed Selective Hydroarylation of Internal Alkynes". . p. 12789 - 12794. Retrieved 2020/06/02.
• 2、 Jana, Samaresh,Sahoo, Debasis,Sarkar, Sohini. "A simple synthesis of ketone from carboxylic acid using tosyl chloride as an activator". . . Retrieved 2019/09/06.