Fluoroacetate

Base Information

• Chemical Name: Fluoroacetate
• CAS No.: 513-62-2
• Molecular Formula: C2H2FO2-
• Molecular Weight: 77.0351
• DSSTox Substance ID: DTXSID10199297
• Nikkaji Number: J1.706.888A
• Wikidata: Q27102870
• Metabolomics Workbench ID: 191261
• Mol file: 513-62-2.mol

Synonyms:Fluoroacetate;513-62-2;FCH2CO2 anion;Acetic acid, fluoro-, ion(1-);2-fluoroacetate;Cymoric acid;Alpha-fluoroacetic acid;fluoroacetic acid, ion(1-);C2H2FO2;CHEBI:18172;DTXSID10199297;NCGC00178188-01;Q27102870

Chemical Property of Fluoroacetate

Chemical Property:

• Melting Point: 35.2oC
• Boiling Point: 167.9°Cat760mmHg
• Flash Point: 55.3°C
• PSA: 40.13000
• Density: g/cm³
• LogP: -1.29420
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 77.00388246
• Heavy Atom Count: 5
• Complexity: 37.4

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)[O-])F

Technology Process of Fluoroacetate

There total 6 articles about Fluoroacetate 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:

S-adenosyl-L-methionine (485-80-3,15519-60-5,60018-85-1,60018-86-2,79845-28-6) → 4-fluorothreonine (102130-93-8) + monofluoroacetate (513-62-2)

Guidance literature:

With α,α,α-trifluorotoluene; Streptomyces cattleya NBRC₁₄₀₅₇ genome; at 28 ℃; for 504h; pH=8; aq. Tris-HCl buffer;

DOI:10.1016/j.jfluchem.2009.11.023

Reference yield:

S-adenosyl-L-methionine → monofluoroacetate (513-62-2) + 4-fluoro-L-threonine (89426-34-6,102130-93-8)

Guidance literature:

With fluoride; Reagent/catalyst; Kinetics; Enzymatic reaction;

DOI:10.1002/cbic.201300732

Reference yield:

4-methoxybenzhydryl fluoroacetate (1580541-35-0) → monofluoroacetate (513-62-2) + (p-anisyl)phenylmethyl cation (429677-33-8)

Guidance literature:

With 2,6-dimethylpyridine; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; In ethanol; dichloromethane; water; at 25 ℃; Kinetics; Thermodynamic data;

DOI:10.1002/ejoc.201301574

upstream raw materials:

S-adenosyl-L-methionine

4-methoxybenzhydryl fluoroacetate

4-methoxy-4'-methylbenzhydryl fluoroacetate

4-methoxy-4'-phenoxybenzhydryl fluoroacetate

Downstream raw materials:

Fluoroacetic acid

glycolate

Refernces

• 1、 Matic, Mirela,Denegri, Bernard,Kronja, Olga. "Solvolytic Behavior of Aliphatic Carboxylates". supporting information. p. 1477 - 1486. Retrieved 2015/10/05.