Methyl 3,3,3-trifluoropropionate

Base Information

• Chemical Name: Methyl 3,3,3-trifluoropropionate
• CAS No.: 18830-44-9
• Molecular Formula: C4H5F3O2
• Molecular Weight: 142.078
• Hs Code.: 29155090
• European Community (EC) Number: 689-101-4
• DSSTox Substance ID: DTXSID70382062
• Nikkaji Number: J2.202.118D
• Wikidata: Q72492157
• Mol file: 18830-44-9.mol

Synonyms:Methyl 3,3,3-trifluoropropionate;18830-44-9;Methyl 3,3,3-trifluoropropanoate;Propanoic acid, 3,3,3-trifluoro-, methyl ester;Methyl3,3,3-trifluoropropionate;MFCD02262206;3,3,3-Trifluoropropionic Acid Methyl Ester;methyl trifluoropropionate;Propanoic acid,3,3,3-trifluoro-, methyl ester;SCHEMBL2390553;Methyl3,3,3-trifluoropropanoate;AMY6839;DTXSID70382062;QXVQZLKMZZUWTP-UHFFFAOYSA-N;BBL101876;STL555673;AKOS009159232;BS-16372;3,3,3-trifluoro-propionic acid methyl ester;CS-0121472;FT-0676856;M2783;EN300-169897;T71999;J-012132;J-522664

Chemical Property of Methyl 3,3,3-trifluoropropionate

Chemical Property:

• Vapor Pressure: 1150mmHg at 25°C
• Refractive Index: 1.3318
• Boiling Point: 71.5 °C at 760 mmHg
• Flash Point: -1℃
• PSA: 26.30000
• Density: 1.338 g/cm³
• LogP: 1.11180
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 142.02416388
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl 3,3,3-Trifluoropropionate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 10-36/37/38
• Safety Statements: 16-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(F)(F)F

Technology Process of Methyl 3,3,3-trifluoropropionate

There total 13 articles about Methyl 3,3,3-trifluoropropionate 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: 85.8%

methanol (67-56-1) + 3,3,3-Trifluoropropionic acid (2516-99-6) → methyl 3,3,3-trifluoropropionate (18830-44-9)

Guidance literature:

With ortho-tungstic acid; at 85 ℃; for 8h; Reagent/catalyst; Temperature;

Reference yield: 80.0%

methanol (67-56-1) + 3,3,3-trifluoropropanoyl chloride (41463-83-6) → methyl 3,3,3-trifluoropropionate (18830-44-9)

Guidance literature:

at 50 ℃; for 2h; Inert atmosphere;

DOI:10.1021/ol1016178

Reference yield: 72.0%

→ methyl 3,3,3-trifluoropropionate (18830-44-9)

Guidance literature:

upstream raw materials:

methyl 2-(trifluoromethyl)-3,3,3-trifluoropropionate

methanol

Oxalacetic acid

1,1,1,3,3-pentafluoro-3-methoxy-2-trifluoromethylpropane

Downstream raw materials:

C₁₁H₁₁F₃O₃

C₁₁H₁₁F₃O₃

2-diazo-3,3,3-trifluoropropionic acid methyl ester

methyl 2-benzyl-4,4,4-trifluoro-3,3-dihydroxybutanoate

Refernces

• 1、 -. "Synthetic method of methyl 3,3,3-trifluoropropionate". Paragraph 0011; 0024; 0025. . Retrieved 2016/11/17.
• 2、 -. "Method for producing 3, 3, 3 - [...] (by machine translation)". Paragraph 0059; 0060. . Retrieved 2019/10/19.