3,5-Bis(trifluoromethyl)mandelic acid

Base Information

• Chemical Name: 3,5-Bis(trifluoromethyl)mandelic acid
• CAS No.: 228107-82-2
• Molecular Formula: C10H6F6O3
• Molecular Weight: 288.14
• Hs Code.: 2918199090
• European Community (EC) Number: 673-662-7
• DSSTox Substance ID: DTXSID80373507
• Mol file: 228107-82-2.mol

Synonyms:3,5-Bis(trifluoromethyl)mandelic acid;228107-82-2;2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid;2-(3,5-Bis(trifluoromethyl)phenyl)-2-hydroxyacetic acid;3,5-bis-(Trifluoromethyl)mandelic acid;SCHEMBL531262;2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-acetic Acid;DTXSID80373507;MFCD03789125;AKOS005063833;FS-5325;SY063554;CS-0267991;FT-0644065;EN300-1934634;A816370;[3,5-bis(trifluoromethyl)phenyl](hydroxy)acetic acid

Chemical Property of 3,5-Bis(trifluoromethyl)mandelic acid

Chemical Property:

• Vapor Pressure: 0.00549mmHg at 25°C
• Refractive Index: 1.449
• Boiling Point: 262.5 °C at 760 mmHg
• Flash Point: 112.5 °C
• PSA: 57.53000
• Density: 1.581 g/cm³
• LogP: 2.84220
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 288.02211302
• Heavy Atom Count: 19
• Complexity: 315

Purity/Quality:

98%min ^*data from raw suppliers

2-(3,5-Bis(trifluoromethyl)phenyl)-2-hydroxyaceticacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(C(=O)O)O

Technology Process of 3,5-Bis(trifluoromethyl)mandelic acid

There total 2 articles about 3,5-Bis(trifluoromethyl)mandelic 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:

C10H5F6NO (1502345-69-8) → [3,5-bis(trifluoromethyl)phenyl](hydroxy)acetic acid (228107-82-2)

Guidance literature:

With hydrogenchloride; water; In 1,4-dioxane; for 6h; Reflux;

DOI:10.1016/j.tetlet.2014.02.095

Reference yield:

3,5-Bis(trifluoromethyl)benzaldehyde (401-95-6) → [3,5-bis(trifluoromethyl)phenyl](hydroxy)acetic acid (228107-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydrogensulfite; water / diethyl ether / 2 h / 20 °C

1.2: 20 °C

2.1: water; hydrogenchloride / 1,4-dioxane / 6 h / Reflux

With hydrogenchloride; water; sodium hydrogensulfite; In 1,4-dioxane; diethyl ether;

DOI:10.1016/j.tetlet.2014.02.095

Reference yield: 100.0%

[3,5-bis(trifluoromethyl)phenyl](hydroxy)acetic acid (228107-82-2) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 2-(3,5-bis(trifluoromethyl)phenyl)-2-hydroxyacetate (875443-85-9)

Guidance literature:

In methanol; hexane; benzene; for 0.166667h;

DOI:10.1021/ml100309n

upstream raw materials:

3,5-Bis(trifluoromethyl)benzaldehyde

C₁₀H₅F₆NO

Downstream raw materials:

methyl 2-(3,5-bis(trifluoromethyl)phenyl)-2-hydroxyacetate

methyl [3,5-bis(trifluoromethyl)phenyl]({[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}amino)acetate

2-(3,5-bis(trifluoromethyl)phenyl)-2-bromoacetic acid methyl ester

(S)-(+)-methyl 2-acetoxy-2-(3,5-di-trifluorpmethylphenyl)acetate

Refernces