Ethyl 3,5-difluorobenzoate

Base Information

• Chemical Name: Ethyl 3,5-difluorobenzoate
• CAS No.: 350-19-6
• Molecular Formula: C9H8F2O2
• Molecular Weight: 186.158
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID10374507
• Nikkaji Number: J1.944.940H
• Wikidata: Q82163127
• Mol file: 350-19-6.mol

Synonyms:ethyl 3,5-difluorobenzoate;350-19-6;Benzoic acid, 3,5-difluoro-, ethyl ester;3,5-di-fluorobenzoic acid ethyl ester;SCHEMBL1202702;DTXSID10374507;ETHYL3,5-DIFLUOROBENZOATE;BLZSTFIKMISHNJ-UHFFFAOYSA-N;3,5-Difluorobenzoic acid ethyl ester;3,5-difluoro-benzoic acid ethyl ester;AKOS008948888;FS-3903;CS-0144778;E76444

Chemical Property of Ethyl 3,5-difluorobenzoate

Chemical Property:

• PSA: 26.30000
• LogP: 2.14150
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.04923582
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl3,5-difluorobenzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,5-difluorobenzoate

There total 3 articles about Ethyl 3,5-difluorobenzoate 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: 86.0%

ethanol (64-17-5) + 3,5-difluorobenzoic acid (455-40-3) → ethyl 3,5-difluorobenzoate (350-19-6)

Guidance literature:

With sulfuric acid; at 100 ℃; for 12h; Sealed tube;

DOI:10.1021/jacs.7b04490

Reference yield: 54.0%

ethanol (64-17-5) + 3,5-difluorobenzonitrile (64248-63-1) → ethyl 3,5-difluorobenzoate (350-19-6)

Guidance literature:

With boron trifluoride diethyl etherate; for 86.4h; Heating;

DOI:10.1081/SCC-120024013

Reference yield:

3,5-diaminobenzoic acid ethyl ester (1949-51-5) → ethyl 3,5-difluorobenzoate (350-19-6)

Guidance literature:

With tetrafluoroboric acid; sodium nitrite; Erhitzen des Reaktionsprodukts unter vermindertem Druck;

DOI:10.1021/jo01128a018

upstream raw materials:

3,5-diaminobenzoic acid ethyl ester

ethanol

3,5-difluorobenzonitrile

3,5-difluorobenzoic acid

Downstream raw materials:

3-fluoro-5-(4-morpholinyl)benzoic acid

3-fluoro-5-morpholinobenzoyl chloride

3-(3,5-difluorophenyl)-3-oxopropanenitrile

(3,5-difluorophenyl)methan-d2-ol-d

Refernces

• 1、 Hoque, Md Emdadul,Bisht, Ranjana,Haldar, Chabush,Chattopadhyay, Buddhadeb. "Noncovalent Interactions in Ir-Catalyzed C-H Activation: L-Shaped Ligand for Para-Selective Borylation of Aromatic Esters". supporting information. p. 7745 - 7748. Retrieved 2017/06/21.
• 2、 -. "THIOPHENE AMIDE COMPOUNDS FOR USE IN THE TREATMENT OR PROPHYLAXIS OF CANCERS". Page/Page column 82-83. . Retrieved 2010/11/08.