3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid

Base Information

• Chemical Name: 3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid
• CAS No.: 55519-22-7
• Molecular Formula: C9H7F3O3
• Molecular Weight: 220.148
• European Community (EC) Number: 843-998-0
• Nikkaji Number: J1.311.327K
• ChEMBL ID: CHEMBL311923
• Mol file: 55519-22-7.mol

Synonyms:3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid;55519-22-7;3,3,3-trifluoro-2-hydroxy-2-phenylpropanoicacid;SCHEMBL997814;CHEMBL311923;alpha-trifluoromethylmandelic acid;MFCD06208429;AS-49869;CS-0130610;N11833;EN300-7438972;2-Hydroxy-2-phenyl-3,3,3-trifluoropropionic acid;2-phenyl-2-hydroxy-3,3,3-trifluoropropanoic acid;3,3,3-Trifluoro-2-hydroxy-2-phenyl-propionic acid;Z1509669665

Chemical Property of 3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid

Chemical Property:

• Boiling Point: 333.8±42.0 °C(Predicted)
• PKA: 1.92±0.25(Predicted)
• PSA: 57.53000
• Density: 1.486±0.06 g/cm3(Predicted)
• LogP: 1.52110
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 220.03472857
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

99% ^*data from raw suppliers

3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoicacid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid

There total 13 articles about 3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic 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 α-hydroxy-α-(trifluoromethyl)phenylacetate (130865-83-7) → 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid (55519-22-7)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 ℃;

DOI:10.1016/S0040-4020(02)00947-X

Reference yield: 74.0%

2-hydroxy-2-phenyl-3,3,3-trifluoro-2-propanoic acid methyl ester (20445-36-7) → 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid (55519-22-7)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 10h;

Reference yield: 70.0%

ICM-I 40N (20445-34-5) → 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoic acid (55519-22-7)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 100 ℃; for 24h; Heating;

DOI:10.1021/jm020546r

upstream raw materials:

α-(Chlordifluormethyl)-α-(trifluormethyl)-benzylalkohol

2-hydroxy-2-phenyl-3,3,3-trifluoro-2-propanoic acid methyl ester

α-methoxy-α-trifluoromethyl-phenyl-acetonitrile

1-Phenyl-1-(trifluormethyl)-ethan-1,2-diol

Downstream raw materials:

2,2,2-Trifluoroacetophenone

ICM-I 40N

(R)-α-hydroxy-α-trifluoromethylphenyl acetic acid

phenyl(trifluoromethyl)ketene

Refernces

• 1、 -. "AZABICYCLIC MUSCARINIC RECEPTOR ANTAGONISTS". Page/Page column 45-46. . Retrieved 2010/11/08.
• 2、 Choudhury-Mukherjee, Indrani,Schenck, Hilary A.,Cechova, Sylvia,Pajewski, Thomas N.,Kapur, Jaideep,Ellena, Jeffrey,Cafiso, David S.,Brown, Milton L.. "Design, synthesis, and evaluation of analogues of 3,3,3-trifluoro-2-hydroxy-2-phenyl-propionamide as orally available general anesthetics". . p. 2494 - 2501. Retrieved 2007/10/03.