2-Chloro-1-(4-nitrophenyl)ethanone

Base Information

• Chemical Name: 2-Chloro-1-(4-nitrophenyl)ethanone
• CAS No.: 34006-49-0
• Molecular Formula: C8H6 Cl N O3
• Molecular Weight: 199.594
• Hs Code.: 2914700090
• NSC Number: 99337
• DSSTox Substance ID: DTXSID50295025
• Nikkaji Number: J627.950C
• Wikidata: Q82034687
• Mol file: 34006-49-0.mol

Synonyms:34006-49-0;2-chloro-1-(4-nitrophenyl)ethanone;2-chloro-1-(4-nitrophenyl)ethan-1-one;4-nitrophenacyl chloride;NSC99337;p-nitrophenacyl chloride;NCIOpen2_002127;2-chloro-1-{4-[hydroxy(oxido)amino]phenyl}ethanone;SCHEMBL2239801;DTXSID50295025;YKLMHYUFNDAZAG-UHFFFAOYSA-N;AMY14587;NSC-99337;AKOS010996940;ethanone, 2-chloro-1-(4-nitrophenyl)-;CS-0238524;F83165;EN300-1966888;AL-398/25017041;Z854067082;InChI=1/C8H6ClNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H

Chemical Property of 2-Chloro-1-(4-nitrophenyl)ethanone

Chemical Property:

• Vapor Pressure: 0.000285mmHg at 25°C
• Boiling Point: 322.1°Cat760mmHg
• Flash Point: 148.6°C
• PSA: 62.89000
• Density: 1.384g/cm³
• LogP: 2.53950
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.0036207
• Heavy Atom Count: 13
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

4-NitrophenacylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCl)[N+](=O)[O-]
• Uses: 4-Nitrophenacyl Chloride is a reagent in the preparation of tetrahydropyrrolo[3,2-c]azepin-4-ones as cytotoxic compounds.

Technology Process of 2-Chloro-1-(4-nitrophenyl)ethanone

There total 15 articles about 2-Chloro-1-(4-nitrophenyl)ethanone 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: 93.0%

4-Nitrophenacyl bromide (99-81-0) → 2-chloro-1-(4-nitrophenyl)ethanone (34006-49-0)

Guidance literature:

With S₄N₄*SbCl₅; In toluene; for 3h; Heating;

DOI:10.1016/S0040-4039(97)00850-2

Reference yield: 90.0%

N-methyl-N-nitrosotoluene-p-sulfonamide (80-11-5) + 4-nitro-benzoyl chloride (122-04-3) → 2-chloro-1-(4-nitrophenyl)ethanone (34006-49-0)

Guidance literature:

N-methyl-N-nitrosotoluene-p-sulfonamide; With potassium hydroxide; In methanol; water; N,N-dimethyl-formamide; Flow reactor;

4-nitro-benzoyl chloride; In methanol; diethyl ether; water; N,N-dimethyl-formamide; at 0 ℃;

With hydrogenchloride; In methanol; diethyl ether; water; N,N-dimethyl-formamide; for 0.333333h;

DOI:10.1021/acs.joc.6b01190

Reference yield: 89.0%

4-nitro-α-(trichloromethyl)benzyl alcohol (54075-25-1) → 2-chloro-1-(4-nitrophenyl)ethanone (34006-49-0)

Guidance literature:

With [2,2]bipyridinyl; copper(l) chloride; In 1,2-dichloro-ethane; for 3h; Heating;

DOI:10.1021/jo8007644

upstream raw materials:

diazomethane

diethyl ether

4-nitro-benzoyl chloride

(4-nitrophenyl)ethanone

Downstream raw materials:

2-(4-nitrophenyl)-2-oxoethyl acetate

5-(4-nitro-phenyl)-2-phenyl-6H-[1,3,4]thiadiazine

2-benzyl-5-(4-nitro-phenyl)-6H-[1,3,4]thiadiazine

N,N-Dimethyl-dithiocarbaminsaeure-(4-nitro)-phenacylester