2-Methyl-4,4,4-trifluorobutyric acid

Base Information

• Chemical Name: 2-Methyl-4,4,4-trifluorobutyric acid
• CAS No.: 99783-23-0
• Molecular Formula: C₅H₇F₃O₂
• Molecular Weight: 156.105
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID30379579
• Nikkaji Number: J1.813.133A
• ChEMBL ID: CHEMBL1968754
• Mol file: 99783-23-0.mol

Synonyms:2-Methyl-4,4,4-trifluorobutyric acid;99783-23-0;4,4,4-trifluoro-2-methylbutanoic acid;2-METHYL-4,4,4-TRIFLUOROBUTYRICACID;MFCD00190640;2-Methyl-4,4,4-trifluorobutanoic acid;4,4,4-trifluoro-2-methyl-butanoic Acid;Butanoic acid, 4,4,4-trifluoro-2-methyl-;SCHEMBL301118;CHEMBL1968754;DTXSID30379579;AKOS005173391;4,4,4-trifluoro-2-methylbutyric acid;FS-4624;CS-0197541;FT-0612961;4,4,4-Trifluoro-2-methylbutyric acid, 95%;E78157;EN300-123763;MLS-0466781.0001;A846083;2-Methyl-4,4,4-trifluorobutyric acid, AldrichCPR;Z1201619644

Chemical Property of 2-Methyl-4,4,4-trifluorobutyric acid

Chemical Property:

• Vapor Pressure: 1.16mmHg at 25°C
• Refractive Index: 1.3580
• Boiling Point: 172-175°C
• Flash Point: 172-175°C
• PSA: 37.30000
• Density: 1.274g/cm³
• LogP: 1.65950
• Water Solubility.: Soluble in water and ethanol, and insoluble in ether
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 156.03981395
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98%min ^*data from raw suppliers

2-Methyl-4,4,4-trifluorobutyricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi
• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(F)(F)F)C(=O)O
• Uses: 4,4,4-Trifluoro-2-methylbutyric acid, is used as pharma intermediates

Technology Process of 2-Methyl-4,4,4-trifluorobutyric acid

There total 4 articles about 2-Methyl-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: 99.0%

ethyl 2-methyl-4,4,4-trifluorobutanoate (143484-00-8) → 4,4,4-trifluoro-2-methylbutanoic acid (99783-23-0)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water;

Reference yield: 96.0%

→ 4,4,4-trifluoro-2-methylbutanoic acid (99783-23-0)

Guidance literature:

Reference yield:

4,4,4-trifluorobutyric acid (406-93-9) + methyl iodide (74-88-4) → 4,4,4-trifluoro-2-methylbutanoic acid (99783-23-0)

Guidance literature:

4,4,4-trifluorobutyric acid; With lithium diisopropyl amide; In tetrahydrofuran; at -15 ℃; for 0.75h; Inert atmosphere; Sealed tube;

With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; In tetrahydrofuran; at 5 ℃; for 0.5h; Inert atmosphere; Sealed tube;

methyl iodide; Further stages;

DOI:10.1021/ol502377x

upstream raw materials:

ethyl 2-methyl-4,4,4-trifluorobutanoate

4,4,4-trifluorobutyric acid

methyl iodide

Downstream raw materials:

4,4,4-trifluoro-2-methyl-1-(4-methylsulfanyl-phenyl)-butan-1-one

4,4,4-trifluoro-2-hydroxy-2-methyl-1-(4-methylsulfanyl-phenyl)-butan-1-one

2-(R)-hydroxy-2-methyl-1-(4-(methylsulfonyl)phenyl)-4.4,4-trifluoro-1-butanone

3-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5-(2,2,2-trifluoro-ethyl)-5H-furan-2-one

Refernces

• 1、 Le, Ky Khac Anh,Nguyen, Hanh,Daugulis, Olafs. "1-Aminopyridinium Ylides as Monodentate Directing Groups for sp3 C-H Bond Functionalization". supporting information. p. 14728 - 14735. Retrieved 2019/10/11.
• 2、 Dong, Kaiwu,Li, Yang,Wang, Zheng,Ding, Kuiling. "Catalytic asymmetric hydrogenation of α-CF3- or β-CF3-Substituted acrylic acids using Rhodium(I) complexes with a combination of chiral and achiral ligands". supporting information. p. 14191 - 14195. Retrieved 2014/01/06.