Methyl trichloroacetate

Base Information

• Chemical Name: Methyl trichloroacetate
• CAS No.: 598-99-2
• Deprecated CAS: 1081783-08-5
• Molecular Formula: C3H3Cl3O2
• Molecular Weight: 177.415
• Hs Code.: 29154000
• European Community (EC) Number: 209-960-7
• NSC Number: 38452
• UN Number: 2533
• UNII: N9HBT62EHK
• DSSTox Substance ID: DTXSID0060517
• Nikkaji Number: J482K
• Wikidata: Q63395408
• Mol file: 598-99-2.mol

Synonyms:methyl trichloroacetate;methyl trichloroacetic acid

Chemical Property of Methyl trichloroacetate

Chemical Property:

• Appearance/Colour: Colourless liquid
• Vapor Pressure: 4.34mmHg at 25°C
• Melting Point: -18 °C
• Refractive Index: n20/D 1.455(lit.)
• Boiling Point: 147.9 °C at 760 mmHg
• Flash Point: 72.8 °C
• PSA: 26.30000
• Density: 1.532 g/cm³
• LogP: 1.52960
• Storage Temp.: room temp
• Solubility.: 1050mg/l
• Water Solubility.: Insoluble in water
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.919862
• Heavy Atom Count: 8
• Complexity: 95.2
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

Methyl Trichloroacetate >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,F
• Statements: 36/37/38-40-38-11
• Safety Statements: 26-36-16-24-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Chloroacetic Acid Derivatives
• Canonical SMILES: COC(=O)C(Cl)(Cl)Cl
• Uses: Methyl trichloroacetate was used for negative staining of protein that allowed unmodified proteins to be recovered for biological studies or transblot for amino acid sequence.

Technology Process of Methyl trichloroacetate

There total 31 articles about Methyl trichloroacetate 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: 98.0%

methanol (67-56-1) + trichloroacetic acid (76-03-9) → Methyl trichloroacetate (598-99-2)

Guidance literature:

With iron(III) sulfate; sulfuric acid; for 3h; Heating;

Reference yield: 93.0%

methanol (67-56-1) + 1,1,1,3,3,3-hexachloro-propan-2-one (116-16-5) → Methyl trichloroacetate (598-99-2)

Guidance literature:

With N,N-dimethyl-formamide; at 55 ℃; for 1.5h; Product distribution; other times, other temperatures;

DOI:10.1021/jo00330a028

Reference yield: 82.0%

methanol (67-56-1) + trifluoroacetyl chloride (76-02-8) → Methyl trichloroacetate (598-99-2)

Guidance literature:

for 4h; Heating;

upstream raw materials:

perchloroethylene oxide

methanol

chlorocarbonic acid pentachloroethyl ester

magnesium methanolate

Downstream raw materials:

1,2-propylene cyclic carbonate

methanol

3-benzyltetrahydro-2H-1,3-oxazin-2-one

chloroform