4,4,4-Trifluorobutyric Acid

Base Information

• Chemical Name: 4,4,4-Trifluorobutyric Acid
• CAS No.: 406-93-9
• Molecular Formula: C4H5F3O2
• Molecular Weight: 142.078
• Hs Code.: 29159000
• European Community (EC) Number: 670-541-0
• DSSTox Substance ID: DTXSID30380367
• Nikkaji Number: J135.448E
• Wikidata: Q72511054
• Mol file: 406-93-9.mol

Synonyms:4,4,4-Trifluorobutyric Acid;406-93-9;4,4,4-trifluorobutanoic acid;BUTANOIC ACID, 4,4,4-TRIFLUORO-;4,4,4-trifluoro-butyric acid;MFCD00077604;4,4,4-TrifluorobutyricAcid;SCHEMBL38157;trifluoropropylcarboxylic acid;3-trifluoromethylpropionic acid;4, 4,4-trifluorobutyric acid;4,4,4,-trifluorobutyric acid;4,4,4-trifluoro butyric acid;4,4,4-trifluoro-butanoic acid;AMY6768;DTXSID30380367;1:3 fluorotelomer carboxylic acid;YGLZPAOQFPGTDO-UHFFFAOYSA-N;4,4,4-Trifluorobutyric acid, 97%;AKOS005063381;CS-W007460;PB42775;4,4,4-Trifluorobutyric acid, AldrichCPR;AS-18352;SY004841;FT-0616973;T2670;EN300-75982;J-513966;F2191-0043;1:3 fluorotelomer carboxylic acid, 1:3 fluorotelomer acid

Chemical Property of 4,4,4-Trifluorobutyric Acid

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 2.25mmHg at 25°C
• Melting Point: 30 °C
• Refractive Index: n20/D 1.351
• Boiling Point: 149.1 °C at 760 mmHg
• PKA: pK1:4.16 (25°C)
• Flash Point: 44 °C
• PSA: 37.30000
• Density: 1.345g/cm³
• LogP: 1.41350
• Storage Temp.: 2-8°C
• Water Solubility.: Soluble in water.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 142.02416388
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

99% ^*data from raw suppliers

4,4,4-Trifluorobutyric Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: C,Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39-45-20

MSDS Files:

Useful:

• Canonical SMILES: C(CC(F)(F)F)C(=O)O
• Uses: 4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 4,4,4-Trifluorobutyric Acid

There total 13 articles about 4,4,4-Trifluorobutyric Acid 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%

ethyl 4,4,4-trifluorobutanoate (371-26-6) → 4,4,4-trifluorobutyric acid (406-93-9)

Guidance literature:

With hydrogenchloride; potassium hydroxide; In methanol; water;

Reference yield: 86.5%

1,1,1-trifluoro-2-chloroethane (75-88-7) + potassium acetate (127-08-2) → 4,4,4-trifluorobutyric acid (406-93-9)

Guidance literature:

1,1,1-trifluoro-2-chloroethane; potassium acetate; In 1-methyl-pyrrolidin-2-one; at 180 ℃; for 23h; Autoclave; Sealed tube;

With acetic anhydride; In 1-methyl-pyrrolidin-2-one; at 35 - 40 ℃; for 3h; Reagent/catalyst; Solvent;

Reference yield: 61.0%

1,1,1-trifluoro-3-iodopropane (460-37-7,71215-70-8) + carbon monoxide (201230-82-2) → 4,4,4-trifluorobutyric acid (406-93-9)

Guidance literature:

With water; triethylamine; dicobalt octacarbonyl; In tert-butyl alcohol; at 80 ℃; for 48h; under 38000 Torr;

DOI:10.1016/S0040-4039(00)99372-9

upstream raw materials:

ethyl 4,4,4-trifluorobutanoate

3,3,3-trifluoropropyl magnesium chloride

methylammonium carbonate

1,1,1-trifluoro-3-iodopropane

Downstream raw materials:

4,4,4-trifluorobutanol

ethyl 2-bromo-4,4,4-trifluorobutanoate

4,4,4-trifluoro-butyric acid-(4-nitro-benzyl ester)

3-(4-{4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}bicyclo[2.2.2]oct-1-yl)-5-(3.3.3-trifluoropropyl)-1,2,4-oxadiazole

Refernces

• 1、 -. "Preparation method of 4, 4, 4-trifluorobutyric acid". Paragraph 0018-0044. . Retrieved 2022/03/18.
• 2、 -. "ACETIC ACID (2,2,2-TRIFLUOROETHYL) AND MANUFACTURING METHOD THEREFOR". Paragraph 0036; 0037; 0038; 0039; 0040; 0041; 0042-0044. . Retrieved 2019/07/31.