1-(2-Chlorophenyl)propan-2-one

Base Information

• Chemical Name: 1-(2-Chlorophenyl)propan-2-one
• CAS No.: 6305-95-9
• Molecular Formula: C9H9ClO
• Molecular Weight: 168.623
• Hs Code.: 29143990
• European Community (EC) Number: 819-780-6
• NSC Number: 22986
• DSSTox Substance ID: DTXSID70281768
• Nikkaji Number: J515.578I
• Wikidata: Q72456513
• Mol file: 6305-95-9.mol

Synonyms:6305-95-9;1-(2-Chlorophenyl)propan-2-one;2-chlorophenylacetone;1-(2-Chlorophenyl)acetone;2-Propanone, 1-(2-chlorophenyl)-;MFCD00045175;NSC22986;2-chlorphenyl acetone;SCHEMBL265672;1-(2-Chlorophenyl)acetone #;AMY4065;DTXSID70281768;1-(2-Chlorophenyl)-2-propanone;2-chlorophenylacetone, AldrichCPR;STR06041;1-(2-chloro-phenyl)-propan-2-one;NSC-22986;AKOS000215924;SY037165;A8704;CS-0043797;FT-0605520;EN300-82845;I10164;Q-102051;Z329711556;1-(2-chlorophenyl)propan-2-one

Chemical Property of 1-(2-Chlorophenyl)propan-2-one

Chemical Property:

• Appearance/Colour: Clear slightly yellow liquid
• Vapor Pressure: 0.0471mmHg at 25°C
• Refractive Index: 1.534-1.536
• 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
• Water Solubility.: Difficult to mix in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.0341926
• Heavy Atom Count: 11
• Complexity: 145

Purity/Quality:

98% ^*data from raw suppliers

1-(2-Chlorophenyl)propan-2-one ^*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=CC=C1Cl
• Uses: It is an active pharmaceutical intermediate.

Technology Process of 1-(2-Chlorophenyl)propan-2-one

There total 25 articles about 1-(2-Chlorophenyl)propan-2-one 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: 80.0%

Isopropenyl acetate (108-22-5) + 2-bromo-1-chlorobenzene (694-80-4) → 2-chlorophenylacetone (6305-95-9)

Guidance literature:

With tributyltin methoxide; dichlorobis(tri-O-tolylphosphine)palladium; In toluene; at 100 ℃; for 5h;

Reference yield: 76.0%

2-bromo-1-chlorobenzene (694-80-4) + acetone (67-64-1) → 2-chlorophenylacetone (6305-95-9)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; C₂₄H₂₆NOP; caesium carbonate; at 90 ℃; for 16h; Inert atmosphere; sealed vial;

DOI:10.1021/ja200009c

Reference yield: 72.0%

C9H7ClN2O3S (1401722-63-1) + acetone (67-64-1) → 2-chlorophenylacetone (6305-95-9)

Guidance literature:

With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 60 ℃; for 48h; chemoselective reaction; Inert atmosphere;

DOI:10.1002/chem.201201394

upstream raw materials:

pyridine

2'-chloro-benzeneacetic acid

acetic anhydride

1ξ-(2-chloro-phenyl)-2-nitro-propene

Downstream raw materials:

2-methyl-1H-indole

o-chlorophenylacetone oxime

3-(2-chloro-phenyl)-4-phenyl-butan-2-one

3,4-bis-(2-chloro-phenyl)-butan-2-one

Refernces

• 1、 Ledgard, Andrew J.,Martin, Fionna M.,Mutton, Simon P.,Richardson, Jeffery,Walton, Lesley. "An Efficient Palladium-Catalyzed α-Arylation of Acetone below its Boiling Point". . . Retrieved 2020/07/24.
• 2、 Huang, Haizhou,Liu, Xiaoyan,Zhou, Le,Chang, Mingxin,Zhang, Xumu. "Direct Asymmetric Reductive Amination for the Synthesis of Chiral β-Arylamines". supporting information. p. 5309 - 5312. Retrieved 2016/04/26.