4-(Trifluoromethyl)hydrocinnamic acid

Base Information

• Chemical Name: 4-(Trifluoromethyl)hydrocinnamic acid
• CAS No.: 53473-36-2
• Molecular Formula: C10H9F3O2
• Molecular Weight: 218.175
• Hs Code.: 29163990
• European Community (EC) Number: 628-898-5
• DSSTox Substance ID: DTXSID10393930
• Nikkaji Number: J2.123.013H
• Wikidata: Q72512494
• Mol file: 53473-36-2.mol

Synonyms:53473-36-2;4-(Trifluoromethyl)hydrocinnamic acid;3-[4-(trifluoromethyl)phenyl]propanoic Acid;3-(4-(trifluoromethyl)phenyl)propanoic acid;3-[4-(Trifluoromethyl)phenyl]propionic acid;3-(4-Trifluromethylphenyl)propanoic acid;BENZENEPROPANOIC ACID, 4-(TRIFLUOROMETHYL)-;3-(4-Trifluoromethylphenyl)propionic acid;4-(TRIFLUOROMETHYL)PHENYLPROPIONIC ACID;MFCD00674032;3-(4-(trifluoromethyl)phenyl)propionic acid;3-(4-Trifluoromethyl-phenyl)-propionic acid;SCHEMBL117230;F9995-0960;DTXSID10393930;4-trifluoromethylhydrocinnamic acid;BCP22482;CS-M0217;4-(Trifluoromethyl)hydrocinnamicacid;4-(trifluoromethyl)-hydrocinnamic acid;AKOS000185056;AB06928;FS-2357;4-(tri-fluoromethyl)-hydrocinnamic acid;4-(Trifluoromethyl)benzenepropanoic acid;SY002492;3-(4-trifluoromethylphenyl)-propionic acid;4-(Trifluoromethyl)hydrocinnamic acid, 95%;AM20060262;FT-0640162;T2927;3-(4'-(Trifluoromethyl)phenyl)propionic acid;3-(4-(trifluoromethyl)phenyl) propionic acid;EN300-72208;A829617;J-513922;Z317037992;2-[4-(trifluoromethyl)phenyl]propanoic acid;3-[4-(Trifluoromethyl)phenyl]propionic Acid

Chemical Property of 4-(Trifluoromethyl)hydrocinnamic acid

Chemical Property:

• Appearance/Colour: white to pale yellow crystalline powder
• Vapor Pressure: 0.00197mmHg at 25°C
• Melting Point: 106-110 °C
• Refractive Index: 1.474
• Boiling Point: 279.039 °C at 760 mmHg
• PKA: 4.54±0.10(Predicted)
• Flash Point: 122.559 °C
• PSA: 37.30000
• Density: 1.307 g/cm³
• LogP: 2.72260
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 218.05546401
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethyl)-benzenepropanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)C(F)(F)F
• Uses: 4-(Trifluoromethyl)hydrocinnamic Acid acts as a reagent in the synthesis of (poly)fluorinated neprilysin inhibitor. It is also applied in pesticides, medicines, dyes and in functional materials preparation because of it’s excellent bioactive properties.

Technology Process of 4-(Trifluoromethyl)hydrocinnamic acid

There total 12 articles about 4-(Trifluoromethyl)hydrocinnamic 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: 100.0%

4-(trifluoromethyl)cinnamic acid (16642-92-5,87212-84-8,2062-26-2) → 3-(4-trifluoromethylphenyl)propionic acid (53473-36-2)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethanol; for 21h; under 4500.45 Torr; Product distribution / selectivity;

Reference yield: 96.0%

3-<4'-(trifluoromethyl)phenyl>-2-propenoic acid (2062-26-2,87212-84-8,16642-92-5) → 3-(4-trifluoromethylphenyl)propionic acid (53473-36-2)

Guidance literature:

With 10% Pd/C; cyclohexa-1,4-diene; In ethyl acetate; at 100 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1016/j.tetlet.2008.08.023

Reference yield: 94.0%

1-trifluoromethyl-4-vinyl-benzene (402-50-6) + carbon dioxide (124-38-9,18923-20-1) → 3-(4-trifluoromethylphenyl)propionic acid (53473-36-2)

Guidance literature:

1-trifluoromethyl-4-vinyl-benzene; With 9-borabicyclo[3.3.1]nonane dimer; In 2-methyltetrahydrofuran; at 70 ℃; for 24h; Sealed tube;

carbon dioxide; With copper(l) iodide; cesium fluoride; sodium t-butanolate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In 2-methyltetrahydrofuran; at 120 ℃; for 24h; regioselective reaction; Sealed tube;

DOI:10.1002/cssc.201903224

upstream raw materials:

3-<4'-(trifluoromethyl)phenyl>-2-propenoic acid

2-vinyl-1,3-dioxolane

p-trifluoromethylphenyl bromide

2,2-dimethyl-5-(4-trifluoromethyl-benzyl)-[1,3]dioxane-4,6-dione

Downstream raw materials:

3-<4-(trifluoromethyl)phenyl>propanoyl chloride

methyl 3-(4-(trifluoromethyl)phenyl)propanoate

vinyl 3-[4-(trifluoromethyl)phenyl]propanoate

2,2-dimethyl-5-{3-[4-(trifluoromethyl)phenyl]propanoyl}-1,3-dioxane-4,6-dione