1-(Trifluoromethyl)cyclohexane-1-carboxylic acid

Base Information

• Chemical Name: 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid
• CAS No.: 180918-40-5
• Molecular Formula: C8H11 F3 O2
• Molecular Weight: 196.169
• Hs Code.: 2916209090
• European Community (EC) Number: 634-039-5
• DSSTox Substance ID: DTXSID80573464
• Nikkaji Number: J1.298.207K
• Wikidata: Q82462196
• Mol file: 180918-40-5.mol

Synonyms:1-(Trifluoromethyl)cyclohexane-1-carboxylic acid;180918-40-5;1-(trifluoromethyl)cyclohexanecarboxylic acid;Cyclohexanecarboxylic acid, 1-(trifluoromethyl)-;MFCD08445820;Cyclohexanecarboxylicacid, 1-(trifluoromethyl)-;SCHEMBL696271;DTXSID80573464;AKOS005254781;AB91374;MS-20049;1-(trifluoromethyl)cyclohexanecarboxylicacid;1-Trifluoromethyl-cyclohexanecarboxylic acid;CS-0449077;Cyclohexanecarboxylicacid,1-(trifluoromethyl)-;EN300-88143;E73424;J-503683;1-(Trifluoromethyl)cyclohexane-1-carboxylic acid, 97%

Chemical Property of 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid

Chemical Property:

• Melting Point: 68-71°C
• Boiling Point: 76-77°C/14mm
• PKA: 3.37±0.20(Predicted)
• Flash Point: 76-77°C/14mm
• PSA: 37.30000
• Density: 1.306±0.06 g/cm3(Predicted)
• LogP: 2.58380
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 196.07111408
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

97% ^*data from raw suppliers

1-(Trifluoromethyl)cyclohexane-1-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C(=O)O)C(F)(F)F

Technology Process of 1-(Trifluoromethyl)cyclohexane-1-carboxylic acid

There total 5 articles about 1-(Trifluoromethyl)cyclohexane-1-carboxylic 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: 88.0%

1-trifluoromethyl-1-fluoroformylcyclohexane (140451-78-1) → 1-(Trifluoromethyl)-1-cyclohexanecarboxylic acid (180918-40-5)

Guidance literature:

With sodium hydroxide; water; tetra(n-butyl)ammonium hydrogensulfate; In dimethyl sulfoxide; at 20 ℃; for 48h;

DOI:10.1016/S0022-1139(99)00233-X

Reference yield:

1-trifluoromethyl-cyclohexyl-3-enecarboxylic acid → 1-(Trifluoromethyl)-1-cyclohexanecarboxylic acid (180918-40-5)

Guidance literature:

Reference yield:

1,5-dibromo-pentane (111-24-0) → 1-(Trifluoromethyl)-1-cyclohexanecarboxylic acid (180918-40-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 61 percent / EtONa / ethanol

2: NaOH; H₂O / 48 h / 20 °C

3: 56 percent / SF₄ / 3 h / 30 °C

4: 88 percent / NaOH; H₂O; Bu₄NHSO₄ / dimethylsulfoxide / 48 h / 20 °C

With sodium hydroxide; sulfur tetrafluoride; water; sodium ethanolate; tetra(n-butyl)ammonium hydrogensulfate; In ethanol; dimethyl sulfoxide; 1: Alkylation / 2: Hydrolysis / 3: Fluorination / 4: Hydrolysis;

DOI:10.1016/S0022-1139(99)00233-X

upstream raw materials:

1-trifluoromethyl-1-fluoroformylcyclohexane

1,5-dibromo-pentane

diethyl cyclohexane-1,1-dicarboxylate

cyclohexanedicarboxylic acid