(Trifluoromethyl)cyclohexane

Base Information

• Chemical Name: (Trifluoromethyl)cyclohexane
• CAS No.: 401-75-2
• Molecular Formula: C7H11F3
• Molecular Weight: 152.16
• Hs Code.: 2903890090
• European Community (EC) Number: 833-846-1
• DSSTox Substance ID: DTXSID40424089
• Nikkaji Number: J695.507J
• Wikidata: Q82236526
• Mol file: 401-75-2.mol

Synonyms:(trifluoromethyl)cyclohexane;401-75-2;Trifluoromethylcyclohexane;Cyclohexane, (trifluoromethyl)-;trifluoromethyl-cyclohexane;SCHEMBL59958;C7H11F3;DTXSID40424089;ASMJUDMYJQFLLI-UHFFFAOYSA-N;KMSMZCNKOZXYEB-UHFFFAOYSA-N;QXPZOKVSFMRGMQ-UHFFFAOYSA-N;UHSLXGTWVCMBEA-UHFFFAOYSA-N;MFCD03412289;AKOS025310402;BS-43983;T3628;EN300-87260;D92725

Chemical Property of (Trifluoromethyl)cyclohexane

Chemical Property:

• Vapor Pressure: 36.7mmHg at 25°C
• Refractive Index: 1.3730 and le 1.3770
• Boiling Point: 103.9oC at 760 mmHg
• Flash Point: 10oC
• PSA: 0.00000
• Density: 1.09g/cm3
• LogP: 3.12900
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.08128484
• Heavy Atom Count: 10
• Complexity: 99.9

Purity/Quality:

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

(Trifluoromethyl)cyclohexane ^*data from reagent suppliers

Safty Information:

• Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (Trifluoromethyl)cyclohexane

There total 32 articles about (Trifluoromethyl)cyclohexane 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: 97.0%

1-(trifluoromethyl)-1-cyclohexene (454-55-7) → trifluoromethylcyclohexane (401-75-2)

Guidance literature:

With hydrogen; platinum(IV) oxide; In diethyl ether; at 25 ℃; for 6h; under 750.06 Torr; ultrasound;

DOI:10.1016/j.jfluchem.2005.07.006

Reference yield: 94.0%

α,α,α-trifluorotoluene (98-08-8) → trifluoromethylcyclohexane (401-75-2)

Guidance literature:

With hydrogen; In neat (no solvent); at 50 ℃; for 64h; under 760.051 Torr; Temperature;

DOI:10.1021/jacs.8b06015

Reference yield: 40.0%

phenyl trifluoromethanethiosulfonate (60933-15-5) + cyclohexene (110-83-8) → trifluoromethylcyclohexane (401-75-2) + phenyl trifluoromethylsulfide (456-56-4) + (2-trifluoromethyl-cyclohexylsulfanyl)-benzene

Guidance literature:

Photolysis;

DOI:10.1016/S0040-4039(00)00337-3

upstream raw materials:

3-Trifluoromethylphenol

Cyclohexanecarboxylic acid

1-bromocyclohexane

methyl bromodifluoroacetate

Downstream raw materials:

trifluoroacetic acid

2,5-dibromobenzoic acid

3,4-dibromobenzoic acid

hydrogen fluoride

Refernces

• 1、 -. "PRODUCTION METHOD OF CYCLIC COMPOUND". Paragraph 0057-0058; 0062-0063. . Retrieved 2021/05/05.
• 2、 Jia, Hao,H?ring, Andreas P.,Berger, Florian,Zhang, Li,Ritter, Tobias. "Trifluoromethyl Thianthrenium Triflate: A Readily Available Trifluoromethylating Reagent with Formal CF3+, CF3?, and CF3-Reactivity". supporting information. p. 7623 - 7628. Retrieved 2021/05/26.