3'-Chloro-2',6'-difluoroacetophenone

Base Information

• Chemical Name: 3'-Chloro-2',6'-difluoroacetophenone
• CAS No.: 177942-50-6
• Molecular Formula: C₈H₅ClF₂O
• Molecular Weight: 190.577
• Hs Code.: 2914700090
• European Community (EC) Number: 670-798-9
• DSSTox Substance ID: DTXSID50378504
• Wikidata: Q82167992
• Mol file: 177942-50-6.mol

Synonyms:177942-50-6;3'-Chloro-2',6'-difluoroacetophenone;1-(3-chloro-2,6-difluorophenyl)ethanone;1-(3-chloro-2,6-difluorophenyl)ethan-1-one;2',6'-Difluoro-3'-chloroacetophenone;ethanone, 1-(3-chloro-2,6-difluorophenyl)-;3'-chloro-2',6'-difluoroacetophenone, 97+%;SCHEMBL3113530;DTXSID50378504;GZGJXQFBPXHWRR-UHFFFAOYSA-N;MFCD01631329;AKOS006228775;JS-4163;CS-0272050;FT-0615312;A19697;C90842;EN300-1963683;3/'-CHLORO-2/',6/'-DIFLUOROACETOPHENONE;1-(3-Chloro-2,6-difluorophenyl)ethanone, AldrichCPR

Chemical Property of 3'-Chloro-2',6'-difluoroacetophenone

Chemical Property:

• Melting Point: 186-188?°C(lit.)
• Boiling Point: 232.3 °C at 760mmHg
• Flash Point: 94.3 °C
• PSA: 17.07000
• Density: 1.348 g/cm³
• LogP: 2.82080
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 189.9996988
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

3'-Chloro-2',6'-difluoroacetophenone 97+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C=CC(=C1F)Cl)F
• Uses: It is an intermediate in organic syntheses.

Technology Process of 3'-Chloro-2',6'-difluoroacetophenone

There total 2 articles about 3'-Chloro-2',6'-difluoroacetophenone 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: 54.0%

acetyl chloride (75-36-5) + 1-chloro-2,4-difluoro-3-(trimethylsilyl)benzene → 1-(3-chloro-2,6-difluorophenyl)ethanone (177942-50-6)

Guidance literature:

With aluminium trichloride; In dichloromethane; at -78 - -40 ℃; for 1h;

Reference yield:

1-chloro-2,4-difluorobenzene (1435-44-5) → 1-(3-chloro-2,6-difluorophenyl)ethanone (177942-50-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 65 percent / 1.6 M n-BuLi / tetrahydrofuran; hexane / -78 deg C, 30 min; -78 to 5 deg C

2: 54 percent / AlCl₃ / CH₂Cl₂ / 1 h / -78 - -40 °C

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

Reference yield:

oxalic acid diethyl ester (95-92-1) + 1-(3-chloro-2,6-difluorophenyl)ethanone (177942-50-6) → C12H9ClF2O4

Guidance literature:

1-(3-chloro-2,6-difluorophenyl)ethanone; With lithium hexamethyldisilazane; at 0 ℃; for 0.5h;

oxalic acid diethyl ester; at 20 ℃;

DOI:10.3390/molecules23082002

upstream raw materials:

acetyl chloride

1-chloro-2,4-difluorobenzene