4-Chlorophenylacetone

Base Information

• Chemical Name: 4-Chlorophenylacetone
• CAS No.: 5586-88-9
• Molecular Formula: C9H9ClO
• Molecular Weight: 168.623
• Hs Code.: 29147000
• European Community (EC) Number: 226-986-4
• NSC Number: 22985
• UNII: I2FE1ERE85
• DSSTox Substance ID: DTXSID90204459
• Nikkaji Number: J225.043H
• Wikidata: Q72456516
• Mol file: 5586-88-9.mol

Synonyms:4-Chlorophenylacetone;5586-88-9;1-(4-Chlorophenyl)acetone;1-(4-chlorophenyl)propan-2-one;1-(p-Chlorophenyl)acetone;1-(4-Chloro-phenyl)-propan-2-one;2-Propanone, 1-(4-chlorophenyl)-;p-(Chlorophenyl)acetone;MFCD00045214;NSC 22985;Methyl p-chlorobenzyl ketone;4-chlorobenzyl methyl ketone;I2FE1ERE85;1-(4-Chlorophenyl)-2-propanone;EINECS 226-986-4;NSC-22985;p-chlorophenylacetone;4-chlorophenyl acetone;(p-chlorophenyl)acetone;(4-chlorophenyl)acetone;UNII-I2FE1ERE85;2-Propanone,p-chlorophenyl-;P-chloro enzyl methyl ketone;SCHEMBL48823;1-(4-Chlorophenyl)acetone #;DTXSID90204459;4-chlorophenylacetone, AldrichCPR;P-CHLOROPHENYL-2-PROPANONE;1-(4-chlorophenyl)-propan-2-one;AMY15000;NSC22985;P-CHLOROBENZYL METHYL KETONE;STR06042;AKOS000215971;s10960;1-(P-CHLOROPHENYL)-2-PROPANONE;2-PROPANONE, (P-CHLOROPHENYL)-;SY017113;2-PROPANONE, 1-(P-CHLOROPHENYL)-;C2526;FT-0605697;EN300-60465;A830846

Chemical Property of 4-Chlorophenylacetone

Chemical Property:

• Appearance/Colour: Clear light yellow liquid
• Vapor Pressure: 0.0471mmHg at 25°C
• Melting Point: 6-8 °C
• Refractive Index: 1.5325-1.5345
• Boiling Point: 236.5 °C at 760 mmHg
• Flash Point: 116.3 °C
• PSA: 17.07000
• Density: 1.14 g/cm³
• LogP: 2.47150
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.0341926
• Heavy Atom Count: 11
• Complexity: 137

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorophenylacetone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-52
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC1=CC=C(C=C1)Cl
• Uses: 4-Chlorophenylacetone is a phenylacetone derivative used in the preparation of biologically active compounds such as anorectic agents.

Technology Process of 4-Chlorophenylacetone

There total 53 articles about 4-Chlorophenylacetone 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: 100.0%

methallyl acetate (820-71-3) + N-4-chlorophenylhydrazine (1073-69-4) → 3-(4-chlorophenyl)-2-hydroperoxy-2-methylpropyl acetate (1621652-06-9) + 1-(4-chlorophenyl)propan-2-one (5586-88-9)

Guidance literature:

With manganese(IV) oxide; acetic acid; In acetonitrile; at 23 ℃; for 1h;

DOI:10.1002/chem.201400064

Reference yield: 100.0%

N-4-chlorophenylhydrazine (1073-69-4) + methacrylonitrile (126-98-7,25067-61-2) → 3-(4-chlorophenyl)-2-hydroperoxy-2-methylpropanenitrile (1621652-17-2) + 1-(4-chlorophenyl)propan-2-one (5586-88-9)

Guidance literature:

With manganese(IV) oxide; acetic acid; In acetonitrile; at 23 ℃; for 1h;

DOI:10.1002/chem.201400064

Reference yield: 93.0%

1-chloro-4-(2-nitro-1(Z)-propenyl)benzene (1163136-86-4) → 1-(4-chlorophenyl)propan-2-one (5586-88-9)

Guidance literature:

With formaldehyd; In 1,4-dioxane; perchloric acid; dichloromethane; for 0.333333h; Ambient temperature;

DOI:10.1246/cl.1983.607

upstream raw materials:

4-chlorophenylacetic Acid

acetic anhydride

chloroacetone

chlorobenzene

Downstream raw materials:

p-Chloroamphetamine

(4-chloro-phenyl)-acetone semicarbazone

3-(4-chloro-benzyl)-5-furan-3-yl-1-phenyl-4,5-dihydro-1H-pyrazole

6β-[(Ξ)-2-(4-chloro-phenyl)-1-methyl-ethylamino]-penicillanic acid

Refernces

• 1、 Chen, Ching-Nung,Cheng, Wei-Min,Wang, Jian-Kai,Chao, Tzu-Hsuan,Cheng, Mu-Jeng,Liu, Rai-Shung. "Gold-Catalyzed [3+2]-Annulations of α-Aryl Diazoketones with the Tetrasubstituted Alkenes of Cyclopentadienes: High Stereoselectivity and Enantioselectivity". supporting information. p. 4479 - 4484. Retrieved 2021/01/21.
• 2、 Abdelwahab, Ahmed B.,El-Sawy, Eslam R.,Kirsch, Gilbert. "Iron powder and tin/tin chloride as new reducing agents of Meerwein arylation reaction with unexpected recycling to anilines". supporting information. p. 526 - 538. Retrieved 2020/01/08.