2,2-Bis(trifluoromethyl)propionic acid

Base Information

• Chemical Name: 2,2-Bis(trifluoromethyl)propionic acid
• CAS No.: 45048-36-0
• Molecular Formula: C5H4F6O2
• Molecular Weight: 210.076
• Hs Code.: 2915900090
• European Community (EC) Number: 692-033-8
• DSSTox Substance ID: DTXSID90371190
• Nikkaji Number: J1.127.476E
• Wikidata: Q81985747
• Mol file: 45048-36-0.mol

Synonyms:2,2-Bis(trifluoromethyl)propionic acid;45048-36-0;3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic Acid;2,2-Bis(trifluoromethyl)propanoic acid;hexafluoropivalic acid;SCHEMBL105343;DTXSID90371190;BBL102336;MFCD00236083;STL556136;AKOS007929969;2,2-BIS(TRIFLUOROMETHYL)PROPIONICACID;FT-0609191;EN300-6479143;A826705;3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoicAcid;Propanoic acid, 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)-?

Chemical Property of 2,2-Bis(trifluoromethyl)propionic acid

Chemical Property:

• Vapor Pressure: 0.000115mmHg at 25°C
• Refractive Index: 1.314
• Boiling Point: 346.4oC at 760 mmHg
• Flash Point: 163.3oC
• PSA: 37.30000
• Density: 1.479 g/cm3
• LogP: 2.20190
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 210.01154834
• Heavy Atom Count: 13
• Complexity: 200

Purity/Quality:

99.3% ^*data from raw suppliers

2,2-Bis(trifluoromethyl)propionicAcid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)O)(C(F)(F)F)C(F)(F)F

Technology Process of 2,2-Bis(trifluoromethyl)propionic acid

There total 1 articles about 2,2-Bis(trifluoromethyl)propionic 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:

→ 3,3,3-trifluoro-2-(trifluoromethyl)-2-methyl-propanoic acid (45048-36-0)

Guidance literature:

α-Methyl-hexafluoroisobuttersaeure-fluorid (IIIa), wss. KOH;

DOI:10.1007/BF00849327

Reference yield: 87.0%

(R)-2,2-difluoro-1-phenylethylamine (773127-37-0) + 3,3,3-trifluoro-2-(trifluoromethyl)-2-methyl-propanoic acid (45048-36-0) → (R)-2,2-ditrifluoromethyl-N-(2,2-difluoro-1-phenylethyl)propanamide (1246282-61-0)

Guidance literature:

With 1-methyl-1H-imidazole; methanesulfonyl chloride; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.tetasy.2010.04.040

Reference yield: 85.0%

3,3,3-trifluoro-2-(trifluoromethyl)-2-methyl-propanoic acid (45048-36-0) + (R)-1-phenyl-ethyl-amine (3886-69-9) → (R)-2,2-di(trifluoromethyl)-N-(1-phenylethyl)propanamide (1137976-38-5)

Guidance literature:

With 1-methyl-1H-imidazole; methanesulfonyl chloride; In dichloromethane; at 0 ℃; Inert atmosphere;

DOI:10.1021/ol900357d

Downstream raw materials:

(R)-2,2-di(trifluoromethyl)-N-(1-phenylethyl)propanamide

C₁₇H₂₀F₆N₂O₂

C₁₈H₂₂F₆N₂O₂

C₁₇H₂₀F₆N₂O₄S