4-(Trifluoromethyl)cyclohexanecarboxylic Acid

Base Information

• Chemical Name: 4-(Trifluoromethyl)cyclohexanecarboxylic Acid
• CAS No.: 133261-33-3
• Molecular Formula: C8H11F3O2
• Molecular Weight: 196.169
• Hs Code.: 29162000
• European Community (EC) Number: 626-768-2,662-970-7,805-904-6,932-589-3
• DSSTox Substance ID: DTXSID501254376
• Nikkaji Number: J2.650.062A,J2.650.912B,J2.650.917C
• Mol file: 133261-33-3.mol

Synonyms:4-(Trifluoromethyl)cyclohexanecarboxylic Acid;95233-30-0;133261-33-3;cis-4-(Trifluoromethyl)cyclohexanecarboxylic Acid;trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acid;1202578-27-5;4-(trifluoromethyl)cyclohexane-1-carboxylic Acid;trans-4-(Trifluoromethyl)cyclohexane-carboxylic acid;(1R,4R)-4-(Trifluoromethyl)cyclohexanecarboxylic acid;trans-4-(Trifluoromethyl)cyclohexane-carboxylicacid;MFCD09037363;(1S,4S)-4-(TRIFLUOROMETHYL)CYCLOHEXANE-1-CARBOXYLIC ACID;(1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;Cyclohexanecarboxylic acid, 4-(trifluoromethyl)-, trans-;Cyclohexanecarboxylic acid, 4-(trifluoromethyl)-;cis-4-(Trifluoromethyl)cyclohexane-1-carboxylic acid;MFCD00220049;trans-4-Trifluoromethyl-cyclohexanecarboxylic acid;4-TRIFLUOROMETHYL-CYCLOHEXANECARBOXYLIC ACID;trans-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;1-carboxy-4-(trifluoromethyl)cyclohexane;TRANS-4-TRIFLUOROMETHYLCYCLOHEXANECARBOXYLIC ACID;SCHEMBL671388;SCHEMBL671389;SCHEMBL1240344;LMEAZIIFLVDISW-PONJMXLGSA-N;NRKORHASVPIHNO-UHFFFAOYSA-N;DTXSID501254376;BCP16024;AM9693;AM9694;BBL101031;MFCD09037361;STL554825;AKOS000161156;AKOS005256951;AKOS037646315;AB86534;CS-W005580;PB40302;PS-6826;trans-4-Trifluoromethylcyclohexanoic acid;4-trifluoromethylcyclohexanecarboxylic acid;AS-68099;DS-15734;SY004610;SY009618;4-(Trifluoromethyl)cyclohexanecarboxylicacid;CS-0040191;CS-0056098;FT-0642300;FT-0660370;T2417;T2423;T2424;4-(trifluoromethyl)cyclohexane carboxylic acid;EN300-88092;trans-4-(trifluoromethyl)cyclohexanecarboxylic;4-(trifluoromethyl)-cyclohexane carboxylic acid;P17169;T71631;4-(trifluoromethyl)-1-cyclohexanecarboxylic acid;EN300-1709659;A845244;A888144;trans-4-trifluoromethyl-cyclohexane-carboxylic acid;trans-4-trifluoromethyl-cyclohexyl-carboxylic acid;J-006340;trans-4-(Trifluoromethyl)cyclohexanecarboxylic acid, 96%;TRANS-4-(TRIFLUOROMETHYL)CYCLOHEXANECARBOXYLICACID;Z1201624917;Z316121942;(1alpha)-4beta-(Trifluoromethyl)cyclohexanecarboxylic acid;4-(Trifluoromethyl)cyclohexanecarboxylic acid, cis + trans;trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acid, >/=98%

Chemical Property of 4-(Trifluoromethyl)cyclohexanecarboxylic Acid

Chemical Property:

• Vapor Pressure: 0.0194mmHg at 25°C
• Melting Point: 154 °C
• Refractive Index: 1.421
• Boiling Point: 233.5°C at 760 mmHg
• PKA: 4.60±0.10(Predicted)
• Flash Point: 95°C
• PSA: 37.30000
• Density: 1.292g/cm³
• LogP: 2.43970
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 196.07111408
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

98%,99%, ^*data from raw suppliers

trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 7/9-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1C(=O)O)C(F)(F)F
• Uses: A cyclic haloalkyl substituted carboxylic acid, trans-4-(TrifluoroMethyl)cyclohexanecarboxylic Acid can be used in the preparation of antiviral agents. A cyclic haloalkyl substituted carboxylic acid used in the preparation of antiviral agents.

Technology Process of 4-(Trifluoromethyl)cyclohexanecarboxylic Acid

There total 2 articles about 4-(Trifluoromethyl)cyclohexanecarboxylic 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: 82.2%

→ trans-4-trifluoro-methyl-cyclohexanecarboxylic acid (133261-33-3)

Guidance literature:

Reference yield:

4-trifluoromethylbenzoic acid (455-24-3) → trans-4-trifluoro-methyl-cyclohexanecarboxylic acid (133261-33-3) + (1s,4s)-4-(trifluoromethyl)cyclohexane carboxylic acid (1202578-27-5)

Guidance literature:

With [Rh(cod)(CI)(CAAC^Me₂)]; hydrogen; In hexane; at 40 ℃; for 24h; Overall yield = 98 percent; Overall yield = 96 mg; diastereoselective reaction; Molecular sieve;

DOI:10.1002/anie.201907457

Reference yield: 100.0%

trans-4-trifluoro-methyl-cyclohexanecarboxylic acid (133261-33-3) → ((1r,4r)-4-(trifluoromethyl)cyclohexyl)methanol (1202577-61-4)

Guidance literature:

With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

upstream raw materials:

4-trifluoromethylbenzoic acid

Downstream raw materials:

trans-4-(trifluoromethyl)cyclohexane-1-carbaldehyde

trans-4-(trifluoromethyl)cyclohexanecarbonyl chloride

Methyl (3S)-3-ethoxy-3-(4-{[trans-4-(trifluoromethyl)cyclohexyl]methoxy}phenyl)propionate

((1r,4r)-4-(trifluoromethyl)cyclohexyl)methanol

Refernces

• 1、 Zhang, Xue,Ling, Liang,Luo, Meiming,Zeng, Xiaoming. "Accessing Difluoromethylated and Trifluoromethylated cis-Cycloalkanes and Saturated Heterocycles: Preferential Hydrogen Addition to the Substitution Sites for Dearomatization". supporting information. p. 16785 - 16789. Retrieved 2019/11/11.
• 2、 -. "Epimerization of 2- or 4- substituted cyclohexanecarboxylic acids". . . Retrieved 2008/06/13.