4-Chloro-3-nitrophenyl cyclopropyl ketone

Base Information

• Chemical Name: 4-Chloro-3-nitrophenyl cyclopropyl ketone
• CAS No.: 31545-26-3
• Molecular Formula: C10H8 Cl N O3
• Molecular Weight: 225.631
• Hs Code.: 2914700090
• European Community (EC) Number: 250-690-4
• UNII: NUV7S4KI1I
• DSSTox Substance ID: DTXSID30185450
• Nikkaji Number: J278.140I
• Wikidata: Q83056475
• Mol file: 31545-26-3.mol

Synonyms:31545-26-3;(4-Chloro-3-nitrophenyl)(cyclopropyl)methanone;4-Chloro-3-nitrophenyl cyclopropyl ketone;NUV7S4KI1I;EINECS 250-690-4;(4-chloro-3-nitrophenyl)-cyclopropylmethanone;UNII-NUV7S4KI1I;SCHEMBL4437669;DTXSID30185450;AKOS016003011;4-Chloro-3-nitrophenyl(cyclopropyl) ketone;CS-0450928;FT-0638980;(4-chloro-3-nitro-phenyl)-cyclopropyl-methanone;Methanone, (4-chloro-3-nitrophenyl)cyclopropyl-;A820897;J-640244;J-800243

Chemical Property of 4-Chloro-3-nitrophenyl cyclopropyl ketone

Chemical Property:

• Vapor Pressure: 0.000137mmHg at 25°C
• Melting Point: 78-80 °C
• Boiling Point: 333.4°Cat760mmHg
• Flash Point: 155.4°C
• PSA: 62.89000
• Density: 1.464g/cm³
• LogP: 3.36410
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.0192708
• Heavy Atom Count: 15
• Complexity: 285

Purity/Quality:

98%min ^*data from raw suppliers

(4-Chloro-3-nitrophenyl)(cyclopropyl)methanone 95+% ^*data from reagent suppliers

Safty Information:

• Statements: 43
• Safety Statements: 24/25-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Technology Process of 4-Chloro-3-nitrophenyl cyclopropyl ketone

There total 2 articles about 4-Chloro-3-nitrophenyl cyclopropyl ketone 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: 97.0%

4-chlorophenyl cyclopropyl ketone (6640-25-1) → (4-chloro-3-nitrophenyl)(cyclopropyl)methanone (31545-26-3)

Guidance literature:

With nitric acid; at -10 - 5 ℃; for 6h; Inert atmosphere;

Reference yield:

→ (4-chloro-3-nitrophenyl)(cyclopropyl)methanone (31545-26-3)

Guidance literature:

(4-Chlorphenyl)-cyclopropylketon, Salpetersaeure;

Reference yield: 93.0%

(4-chloro-3-nitrophenyl)(cyclopropyl)methanone (31545-26-3) + tert-butyl diethylphosphonoacetate (27784-76-5) → tert-butyl (2E/Z)-3-(4-chloro-3-nitrophenyl)-3-cyclopropyl acrylate

Guidance literature:

tert-butyl diethylphosphonoacetate; With sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide; mineral oil; at 0 ℃; for 0.5h;

(4-chloro-3-nitrophenyl)(cyclopropyl)methanone; In tetrahydrofuran; N,N-dimethyl-formamide; mineral oil; at 20 ℃;

DOI:10.1021/acs.jmedchem.0c02154

upstream raw materials:

4-chlorophenyl cyclopropyl ketone

Downstream raw materials:

tert-butyl 3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoate

tert-butyl 3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}-phenyl)-3-cyclopropylpropanoate

tert-butyl (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoate

BAY 1101042

Refernces

• 1、 -. "Branched 3-phenylpropionic acid derivatives and their use". Paragraph 0411-0414. . Retrieved 2013/04/10.