4-(Trifluoromethyl)cyclohexanecarboxylic Acid

Base Information

• Chemical Name: 4-(Trifluoromethyl)cyclohexanecarboxylic Acid
• CAS No.: 95233-30-0
• Molecular Formula: C8H11 F3 O2
• Molecular Weight: 196.169
• Hs Code.: 2916209090
• 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: 95233-30-0.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:

• Melting Point: 71-75 ºC
• Boiling Point: 230-231°C
• PKA: 4.60±0.10(Predicted)
• PSA: 37.30000
• Density: 1.292±0.06 g/cm3(Predicted)
• LogP: 2.43970
• 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% ^*data from raw suppliers

(1R,4R)-4-(Trifluoromethyl)cyclohexanecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,C
• Statements: 20/21/22-36/38
• Safety Statements: 26-36/37-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1C(=O)O)C(F)(F)F

Technology Process of 4-(Trifluoromethyl)cyclohexanecarboxylic Acid

There total 1 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:

ethyl 4-(trifluoromethyl)benzoate (583-02-8) → trans-4-trifluoromethylcyclohexane carboxylic acid (95233-30-0)

Guidance literature:

With potassium hydroxide; In methanol; ethanol; water;

Reference yield: 97.0%

methoxybenzene (100-66-3) + trans-4-trifluoromethylcyclohexane carboxylic acid (95233-30-0) → C15H17F3O2

Guidance literature:

With trifluoroacetic acid; trifluoroacetic anhydride; at 20 ℃;

DOI:10.1002/anie.202105285

Reference yield: 93.0%

N,O-dimethylhydroxylamine*hydrochloride (6638-79-5) + trans-4-trifluoromethylcyclohexane carboxylic acid (95233-30-0) → N-methoxy-N-methyl-4-(trifluoromethyl)cyclohexane-1-carboxamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

upstream raw materials:

ethyl 4-(trifluoromethyl)benzoate

Downstream raw materials:

1-Hydroxymethyl-4-trifluoromethyl-cyclohexanecarboxylic acid ((S)-1-methylcarbamoyl-2-phenyl-ethyl)-amide

2-Hydroxy-3-(4-trifluoromethyl-cyclohexyl)-[1,4]naphthoquinone

2-(trans-4-trifluoromethylcyclohexyl)-1,1,2-trifluoroethylene

[4-(trifluoromethyl)cyclohexyl]methanol

Refernces