5-Methyl-2-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 5-Methyl-2-(trifluoromethyl)benzoic acid
• CAS No.: 120985-68-4
• Molecular Formula: C₉H₇F₃O₂
• Molecular Weight: 204.149
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60557348
• Wikidata: Q82439211
• Mol file: 120985-68-4.mol

Synonyms:5-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID;120985-68-4;5-METHYL-2-TRIFLUOROMETHYLBENZOIC ACID;5-Methyl-2-(trifluoromethyl)benzoicacid;SCHEMBL1464091;DTXSID60557348;YYEMDMKMHBXYPV-UHFFFAOYSA-N;VEA98568;MFCD06660291;AKOS015956778;AS-43933;CS-0442100;EN300-101327;J-517754

Chemical Property of 5-Methyl-2-(trifluoromethyl)benzoic acid

Chemical Property:

• Melting Point: 90-94℃
• Solubility.: Soluble in alcohol.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.03981395
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-2-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(F)(F)F)C(=O)O

Technology Process of 5-Methyl-2-(trifluoromethyl)benzoic acid

There total 2 articles about 5-Methyl-2-(trifluoromethyl)benzoic 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:

1-carboxy-2-trifluoromethyl-5-methyl-4,5-dibromo-1-cyclohexene → 5-methyl-2-(trifluoromethyl)benzoic acid (120985-68-4)

Guidance literature:

With sodium hydroxide; In water; for 5h; Yield given; Ambient temperature;

DOI:10.1016/S0022-1139(00)83972-X

Reference yield:

1-carboxy-2-trifluoromethyl-5-methyl-1,4-cyclohexadiene (120802-05-3) → 5-methyl-2-(trifluoromethyl)benzoic acid (120985-68-4)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / CCl₄ / 2 h / Ambient temperature

2: NaOH / H₂O / 5 h / Ambient temperature

With sodium hydroxide; bromine; In tetrachloromethane; water;

DOI:10.1016/S0022-1139(00)83972-X

Reference yield: 89.0%

5-methyl-2-(trifluoromethyl)benzoic acid (120985-68-4) → (5-methyl-2-(trifluoromethyl)phenyl)methanol

Guidance literature:

With borane-THF; In tetrahydrofuran; for 1.5h; Reflux;

upstream raw materials:

1-carboxy-2-trifluoromethyl-5-methyl-1,4-cyclohexadiene

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