3'-Chloro-2'-fluoroacetophenone

Base Information

• Chemical Name: 3'-Chloro-2'-fluoroacetophenone
• CAS No.: 161957-59-1
• Molecular Formula: C8H6ClFO
• Molecular Weight: 172.586
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID80455736
• Nikkaji Number: J2.016.136A
• Wikidata: Q72450389
• Mol file: 161957-59-1.mol

Synonyms:161957-59-1;1-(3-chloro-2-fluorophenyl)ethanone;3'-Chloro-2'-fluoroacetophenone;1-(3-CHLORO-2-FLUOROPHENYL)ETHAN-1-ONE;Ethanone, 1-(chlorofluorophenyl)-;MFCD00106165;3/'-CHLORO-2/'-FLUOROACETOPHENONE;1-acetyl-3-chloro-2-fluorobenzene;Ethanone, 1-(3-chloro-2-fluorophenyl)-;3-Chloro-2-fluoroacetophenone;SCHEMBL3612002;2'-Fluoro-3'-chloroacetophenone;DTXSID80455736;ZHDLNEIXOUIAQO-UHFFFAOYSA-N;CL8653;AKOS005138015;CS-W017577;AC-26279;AS-46065;SY037334;EN300-189121;A810311;3 inverted exclamation mark -Chloro-2 inverted exclamation mark -fluoroacetophenone

Chemical Property of 3'-Chloro-2'-fluoroacetophenone

Chemical Property:

• Refractive Index: 1.5315
• Boiling Point: 239.301 °C at 760 mmHg
• Flash Point: 98.526 °C
• PSA: 17.07000
• Density: 1.259 g/cm³
• LogP: 2.68170
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.0091207
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

3''-Chloro-2’-fluoroacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C(=CC=C1)Cl)F

Technology Process of 3'-Chloro-2'-fluoroacetophenone

There total 4 articles about 3'-Chloro-2'-fluoroacetophenone 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: 75.0%

acetyl chloride (75-36-5) + 1-chloro-2-fluoro-3-(trimethylsilyl)benzene → 1-(3-chloro-2-fluorophenyl)ethan-1-one (161957-59-1)

Guidance literature:

With aluminium trichloride; In dichloromethane; at 0 - 23 ℃;

DOI:10.1016/0040-4039(94)02385-O

Reference yield: 48.0%

methyllithium (917-54-4) + 3‐chloro‐2‐fluorobenzoic acid (161957-55-7) → 1-(3-chloro-2-fluorophenyl)ethan-1-one (161957-59-1)

Guidance literature:

With chloro-trimethyl-silane; In tetrahydrofuran; diethyl ether; at 0 - 10 ℃;

Reference yield:

1-chloro-2-fluorobenzene (348-51-6) → 1-(3-chloro-2-fluorophenyl)ethan-1-one (161957-59-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / 1.6 M n-BuLi / tetrahydrofuran; hexane / -78 deg C, 30 min; -78 to 5 deg C

2: 75 percent / AlCl₃ / CH₂Cl₂ / 1 h / -78 - -40 °C

With n-butyllithium; aluminium trichloride; In tetrahydrofuran; hexane; dichloromethane;

upstream raw materials:

chloro-trimethyl-silane

3‐chloro‐2‐fluorobenzoic acid

acetyl chloride

methyllithium

Downstream raw materials:

1-(2-fluoro-3-morpholin-4-yl-phenyl)-ethanone

methyl 7-chloro-3-methylbenzo[b]thiophene-2-carboxylate

7-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)benzo[b]thiophene-2-carboxylic acid

7-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid