Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate

Base Information

• Chemical Name: Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate
• CAS No.: 114701-62-1
• Molecular Formula: C11H10 F2 O3
• Molecular Weight: 228.195
• Hs Code.: 2918300090
• European Community (EC) Number: 873-114-9
• DSSTox Substance ID: DTXSID30400135
• Nikkaji Number: J1.423.899I
• Wikidata: Q82202972
• Mol file: 114701-62-1.mol

Synonyms:114701-62-1;ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate;2,2-DIFLUORO-3-OXO-3-PHENYL-PROPIONIC ACID ETHYL ESTER;Benzenepropanoic acid, alpha,alpha-difluoro-beta-oxo-, ethyl ester;ethyl benzoyldifluoroacetate;DTXSID30400135;DCGGVYJJQIYTNH-UHFFFAOYSA-N;MFCD00721522;AKOS003614562;FT-0642787;EN300-7441527;2,2-DIFLUORO-3-OXO-3-PHENYL-PROPIONICACIDETHYLESTER;alpha,alpha-Difluoro-beta-oxobenzenepropionic acid ethyl ester

Chemical Property of Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.00671mmHg at 25°C
• Refractive Index: 1.476
• Boiling Point: 79°C 0,02mm
• Flash Point: 114°C
• PSA: 43.37000
• Density: 1.234g/cm³
• LogP: 2.06770
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 228.05980050
• Heavy Atom Count: 16
• Complexity: 270

Purity/Quality:

97% ^*data from raw suppliers

2,2-DIFLUORO-3-OXO-3-PHENYL-PROPIONIC ACID ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate

There total 17 articles about Ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate 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: 96.0%

ethyl 3-oxo-3-phenylpropionate (94-02-0) → ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate (114701-62-1)

Guidance literature:

With N-fluorobis<(trifluoromethyl)sulfonyl>imide; In dichloromethane; at 22 ℃; for 24h;

DOI:10.1039/c39910000179

Reference yield: 90.0%

carbon monoxide (201230-82-2) + Ethyl bromodifluoroacetate (667-27-6) + phenylboronic acid (98-80-6) → ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate (114701-62-1)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; copper(II) hexafluoro-2,4-pentanedionate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 80 ℃; for 24h; under 760.051 Torr; Schlenk technique; Molecular sieve;

DOI:10.1002/anie.201605380

Reference yield: 88.0%

ethyl 2-fluoro-3-oxo-3-phenylpropionate (1479-22-7) → ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate (114701-62-1)

Guidance literature:

With 1-methyl-3-(propyl-3-sulfonyl)imidazolium trifluoromethanesulfonate; 1-butyl-3-ethylimidazolium hexafluorophosphate; Selectfluor; at 80 ℃; for 15h; Inert atmosphere; Schlenk technique;

DOI:10.1016/j.tetlet.2015.07.084

upstream raw materials:

ethyl 2-fluoro-3-oxo-3-phenylpropionate

ethyl 3-oxo-3-phenylpropionate

ethyl 2,2-difluoro-3-hydroxy-3-phenylpropanoate

benzoyl fluoride

Downstream raw materials:

4,4-difluoro-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

4,4-difluoro-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one

4,4-difluoro-2-methyl-5-phenyl-2,4-dihydro-3H-pyrazol-3-one

ethyl 2,2-difluoro-3-phenylbut-3-enoate