3-[2-(Trifluoromethyl)phenyl]propanoic acid

Base Information

• Chemical Name: 3-[2-(Trifluoromethyl)phenyl]propanoic acid
• CAS No.: 94022-99-8
• Molecular Formula: C10H9 F3 O2
• Molecular Weight: 218.175
• Hs Code.: 29163990
• European Community (EC) Number: 301-594-7
• DSSTox Substance ID: DTXSID70916649
• Metabolomics Workbench ID: 61240
• Nikkaji Number: J348.983C
• Wikidata: Q27128559
• Mol file: 94022-99-8.mol

Synonyms:3-[2-(Trifluoromethyl)phenyl]propanoic acid;94022-99-8;3-[2-(trifluoromethyl)phenyl]propionic acid;3-(2-(trifluoromethyl)phenyl)propanoic acid;3-[o-(alpha,alpha,alpha-trifluorotolyl)]propionic acid;2-(trifluoromethyl)hydrocinnamic acid;MFCD06823965;Benzenepropanoic acid, 2-(trifluoromethyl)-;2-(Trifluoromethyl)benzenepropanoic acid;3-[2-(Trifluoromethyl)phenyl]propanoicacid;SCHEMBL1953231;CHEBI:60707;DTXSID70916649;AMY11065;CS-M0242;2'-Trifluoromethylphenylpropionic Acid;AKOS000197401;GS-6190;2-(2-carboxyethyl)benzotrifluoride, 3-[2-(trifluoromethyl)phenyl]propionic acid;3-[o-(,,-trifluorotolyl)]propionic acid;SY032237;EN300-115395;3-[2-(Trifluoromethyl)phenyl]propionic acid, 97%;Q27128559;Z317037938

Chemical Property of 3-[2-(Trifluoromethyl)phenyl]propanoic acid

Chemical Property:

• Vapor Pressure: 0.00418mmHg at 25°C
• Melting Point: 84-88 °C
• Boiling Point: 266.9°Cat760mmHg
• PKA: 4.53±0.10(Predicted)
• Flash Point: 115.2°C
• PSA: 37.30000
• Density: 1.307g/cm³
• LogP: 2.72260
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 218.05546401
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

3-[2-(Trifluoromethyl)phenyl]propionic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)O)C(F)(F)F
• Uses: 3-?[2-?(Trifluoromethyl)?phenyl]?propionic Acid is a reactant used in the synthesis of small molecule inhibitors of anthrax toxin.

Technology Process of 3-[2-(Trifluoromethyl)phenyl]propanoic acid

There total 5 articles about 3-[2-(Trifluoromethyl)phenyl]propanoic 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: 93.0%

2-vinyl-1,3-dioxolane (3984-22-3) + o-trifluoromethylphenyl bromide (392-83-6) → 3-(2-(trifluoromethyl)phenyl)propanoic acid (94022-99-8)

Guidance literature:

2-vinyl-1,3-dioxolane; o-trifluoromethylphenyl bromide; With potassium carbonate; Pd-Tedicyp catalyst; In N,N-dimethyl-formamide; at 110 ℃; for 20h;

With sodium hydroxide; water; In N,N-dimethyl-formamide; at 50 - 80 ℃;

DOI:10.1016/j.tet.2004.09.061

Reference yield: 73.0%

formic acid (64-18-6) + o-(trifluoromethyl)styrene (395-45-9) → 3-(2-(trifluoromethyl)phenyl)propanoic acid (94022-99-8)

Guidance literature:

With tris(o-methoxyphenyl)phosphine; palladium diacetate; acetic anhydride; In toluene; at 80 ℃; for 36h; regioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.7b00507

Reference yield:

(E)-3-(2-(trifluoromethyl)phenyl)acrylic acid (98386-81-3) → 3-(2-(trifluoromethyl)phenyl)propanoic acid (94022-99-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate;

DOI:10.1016/S0960-894X(00)00273-0

upstream raw materials:

(E)-3-(2-(trifluoromethyl)phenyl)acrylic acid

2-vinyl-1,3-dioxolane

o-trifluoromethylphenyl bromide

formic acid

Downstream raw materials:

3-bromo-5-methoxy-2-(2-(trifluoromethylphenyl)ethyl)cyclohexa-2,5-diene-1,4-dione

3-(2-(trifluoromethyl)phenyl)propan-1-ol

4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one

Refernces

• 1、 -. "Pyrimidinedione derivative capable of inhibiting monocarboxylate transporter". Paragraph 0452; 0456. . Retrieved 2019/03/26.
• 2、 -. "AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF". Page/Page column 68. . Retrieved 2010/04/25.