3-Chloro-4'-fluoropropiophenone

Base Information

• Chemical Name: 3-Chloro-4'-fluoropropiophenone
• CAS No.: 347-93-3
• Molecular Formula: C9H8ClFO
• Molecular Weight: 186.613
• Hs Code.: 29147000
• NSC Number: 36072
• DSSTox Substance ID: DTXSID00188251
• Nikkaji Number: J193.805C
• Wikidata: Q72451313
• Mol file: 347-93-3.mol

Synonyms:3-Chloro-4'-fluoropropiophenone;347-93-3;3-chloro-1-(4-fluorophenyl)propan-1-one;C9H8ClFO;1-Propanone, 3-chloro-1-(4-fluorophenyl)-;EINECS 206-475-2;3-Chloro-1-(4-fluorophenyl)-1-propanone;NSC36072;SCHEMBL117311;3-Chloro-4'fluoropropiophenone;3-chloro4'-fluoropropiophenone;3chloro-4'-fluoropropiophenone;AAHQPLJUSLMHHR-UHFFFAOYSA-;beta-Chloro-4-fluoropropiophenone;DTXSID00188251;3-chloro-4'-fluoro propiophenone;3-chloro-4'-fluoro-propiophenone;4'-Fluoro-beta-chloropropiophenone;p-Fluoro-.beta.-chloropropiophenone;.beta.-Chloro-4-fluoropropiophenone;MFCD00000991;NSC 36072;NSC-36072;.beta.-Chloro-para-fluoropropiophenone;AKOS000119444;1-(3-chloropropionyl)-4-fluorobenzene;AC-1222;3-Chloro-4'-fluoropropiophenone, 98%;DS-14952;3-chloro-1-(4-fluorophenyl)-propan-1-one;A6106;AM20040234;CS-0031428;FT-0615400;3-Chloro-1-(4-fluoro-phenyl)-propan-1-one;3-Chloro-1-(4-fluorophenyl)-1-propanone #;EN300-20518;W-106710;Z104478542

Chemical Property of 3-Chloro-4'-fluoropropiophenone

Chemical Property:

• Appearance/Colour: light brown to orange-brown crystalline powder
• Melting Point: 47-49 °C(lit.)
• Boiling Point: 277.3 °C at 760 mmHg
• Flash Point: 121.5 °C
• PSA: 17.07000
• Density: 1.219 g/cm³
• LogP: 2.63730
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 186.0247707
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4''-fluoropropiophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-52/53-22
• Safety Statements: 37/39-26-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CCCl)F

Technology Process of 3-Chloro-4'-fluoropropiophenone

There total 3 articles about 3-Chloro-4'-fluoropropiophenone 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%

fluorobenzene (462-06-6) + 2-chloropropionyl chloride (625-36-5) → 3-chloro-4'-fluoropropiophenone (347-93-3)

Guidance literature:

fluorobenzene; With aluminum (III) chloride; In dichloromethane; at 0 ℃; for 0.5h;

2-chloropropionyl chloride; In dichloromethane; at 0 - 20 ℃; for 6h;

DOI:10.1021/acs.jmedchem.9b00864

Reference yield:

2-chloropropionyl chloride (625-36-5) + 1-Bromo-4-fluorobenzene (460-00-4) → 3-chloro-4'-fluoropropiophenone (347-93-3)

Guidance literature:

1-Bromo-4-fluorobenzene; With magnesium; In tetrahydrofuran; Inert atmosphere; Heating;

2-chloropropionyl chloride; In tetrahydrofuran; at 0 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.jfluchem.2015.02.011

Reference yield:

→ 3-chloro-4'-fluoropropiophenone (347-93-3)

Guidance literature:

upstream raw materials:

fluorobenzene

2-chloropropionyl chloride

1-Bromo-4-fluorobenzene

Downstream raw materials:

1-(4-Fluoro-phenyl)-3-octadecylamino-propan-1-one

1-(4-fluorophenyl)-3-(4-methoxyphenylamino)propan-1-one

(S)-3-chloro-1-(4-fluorophenyl)propan-1-ol

paroxetine

Refernces

• 1、 Fyfe, Tim J.,Kellam, Barrie,Sykes, David A.,Capuano, Ben,Scammells, Peter J.,Lane, J. Robert,Charlton, Steven J.,Mistry, Shailesh N.. "Structure-Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D2 Receptor". . p. 9488 - 9520. Retrieved 2019/11/11.
• 2、 Loman, Jacob. J.,Carnaghan, Emma R.,Hamlin, Trevor A.,Ovian, John M.,Kelly, Christopher B.,Mercadante, Michael A.,Leadbeater, Nicholas E.. "A combined computational and experimental investigation of the oxidative ring-opening of cyclic ethers by oxoammonium cations". . p. 3883 - 3888. Retrieved 2016/05/24.