3,3,3-Trifluoropropionic acid

Base Information

• Chemical Name: 3,3,3-Trifluoropropionic acid
• CAS No.: 2516-99-6
• Molecular Formula: C3H3F3O2
• Molecular Weight: 128.051
• Hs Code.: 29159000
• European Community (EC) Number: 629-437-0
• DSSTox Substance ID: DTXSID70380740
• Nikkaji Number: J135.772G
• Wikidata: Q72513292
• ChEMBL ID: CHEMBL448844
• Mol file: 2516-99-6.mol

Synonyms:Propionicacid, 3,3,3-trifluoro- (7CI,8CI);3,3,3-Trifluoropropanoic acid;b,b,b-Trifluoropropionic acid;

Chemical Property of 3,3,3-Trifluoropropionic acid

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 6.63mmHg at 25°C
• Melting Point: 9.7 °C(lit.)
• Refractive Index: n20/D 1.333(lit.)
• Boiling Point: 128 °C at 760 mmHg
• PKA: pK1:3.06 (25°C)
• Flash Point: 31.2 °C
• PSA: 37.30000
• Density: 1.437 g/cm³
• LogP: 1.02340
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 128.00851382
• Heavy Atom Count: 8
• Complexity: 95.2

Purity/Quality:

98%, ^*data from raw suppliers

3,3,3-TrifluoropropanoicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(=O)O)C(F)(F)F
• Uses: 3,3,3-Trifluoropropionic acid may be used in the synthesis of: 2,2,2-trifluoroethyl 3,3,3-trifluoroprionateethyl 3,3,3-trifluoroprionate N-trifluoropropionyl-D-mannosamine3,3,3-trifluoropropanoyl chloride

Technology Process of 3,3,3-Trifluoropropionic acid

There total 33 articles about 3,3,3-Trifluoropropionic 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: 96.1%

3,3,3-trifluoropropanal (460-40-2) → 3,3,3-Trifluoropropionic acid (2516-99-6)

Guidance literature:

With tetrabutoxytitanium; sodium molybdate; dihydrogen peroxide; calcium chloride; In ethanol; water; at 75 - 90 ℃; for 6h; Time; Inert atmosphere;

Reference yield: 93.4%

3,3,3-trifluoropropionyl fluoride (85345-75-1) → 3,3,3-Trifluoropropionic acid (2516-99-6)

Guidance literature:

With water; at 5 - 20 ℃; for 0.5h;

Reference yield: 88.0%

methyl 3,3,3-trifluoropropionate (18830-44-9) → 3,3,3-Trifluoropropionic acid (2516-99-6)

Guidance literature:

With water; sodium hydroxide; at 5 - 30 ℃; for 0.5h;

upstream raw materials:

3,3,3-Trifluoropropanol

trifluoromethyl-malonic acid dinitrile

1,1,1-tribromotrifluoroethane

carbon dioxide

Downstream raw materials:

3,3,3-trifluoroacetic acid N-hydroxysuccinimide ester

3-trifluoromethoxy-N-(3,3,3-trifluoropropionyl)aniline

2-{1-Carboxy-2-[2-(3,5-dichloro-benzyl)-2H-pyrazol-3-yl]-ethylamino}-4-methyl-pentanoic acid

benzyl 3,3,3-trifluoropropanoate

Refernces

• 1、 Wakselman, C.,Tordeux, M.. "SYNTHESIS OF 3,3,3-TRIFLUOROPROPIONIC AND 4,4,4-TRIFLUORO-2-KETOBUTYRIC ACIDS". . p. 99 - 106. Retrieved 1982.
• 2、 -. "Preparation method of 3, 3, 3-trifluoropropionic acid". Paragraph 0020-0047. . Retrieved 2022/03/18.
• 3、 -. "Preparation method of 3, 3, 3-trifluoropropionic acid". Paragraph 0036; 0039; 0040; 0044; 0045; 0049; 0050; 0054. . Retrieved 2020/05/02.