3-(Trifluoromethyl)cyclohexanol

Base Information

• Chemical Name: 3-(Trifluoromethyl)cyclohexanol
• CAS No.: 454-63-7
• Molecular Formula: C7H11F3O
• Molecular Weight: 168.159
• Hs Code.: 2906199090
• European Community (EC) Number: 830-010-8
• DSSTox Substance ID: DTXSID20380533
• Mol file: 454-63-7.mol

Synonyms:3-(trifluoromethyl)cyclohexanol;454-63-7;3-(trifluoromethyl)cyclohexan-1-ol;Cyclohexanol, 3-(trifluoromethyl)-;3-trifluoromethyl-cyclohexanol;SCHEMBL4014248;DTXSID20380533;WGZGFRDYYXKLRB-UHFFFAOYSA-N;BBL103728;STL557538;ZB1694;AKOS005063406;SB84283;CS-0252991;FT-0613944;EN300-62207;F89032;3-(TRIFLUOROMETHYL)CYCLOHEXANOL (CIS/TRANS);Z979440134

Chemical Property of 3-(Trifluoromethyl)cyclohexanol

Chemical Property:

• Boiling Point: 160.4 °C at 760 mmHg
• PKA: 14.80±0.40(Predicted)
• Flash Point: 69.2 °C
• PSA: 20.23000
• Density: 1.231 g/cm³
• LogP: 2.09980
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.07619946
• Heavy Atom Count: 11
• Complexity: 132

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Trifluoromethyl)cyclohexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CC(C1)O)C(F)(F)F
• Uses: 3-(Trifluoromethyl)cyclohexanol can be used to prepare fungicides to control harmful phytopathogenic fungi.

Technology Process of 3-(Trifluoromethyl)cyclohexanol

There total 7 articles about 3-(Trifluoromethyl)cyclohexanol 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: 70.0%

3-trifluoromethyltrifluoroacetoxycyclohexane (32654-38-9) → 3-(trifluoromethyl)cyclohexan-1-ol (454-63-7)

Guidance literature:

With sodium hydroxide; In ethanol; at 60 - 70 ℃; for 1h;

Reference yield:

trifluoromethylcyclohexane (401-75-2) → 3-(trifluoromethyl)cyclohexan-1-ol (454-63-7) + 4-(trifluoromethyl)cyclohexan-1-ol (75091-92-8,75091-93-9,30129-18-1) + 3-(trifluoromethyl)cyclohexanone (585-36-4) + 4-(trifluoromethyl)cyclohexan-1-one (75091-99-5)

Guidance literature:

With 2-Picolinic acid; tert.-butylhydroperoxide; ferric nitrate; In pyridine; acetic acid; at 25 ℃; for 16h; Further Variations:; Reagents; Product distribution;

DOI:10.1016/S0040-4020(02)00255-7

Reference yield:

3-Trifluoromethylphenol (98-17-9) → trans (e,a)-3-trifluoromethylcyclohexanol (454-63-7,23599-94-2,75091-91-7) + cis (e,e)-3-trifluoromethylcyclohexanol (454-63-7,23599-94-2,75091-91-7)

Guidance literature:

With hydrogen; nickel; at 150 - 160 ℃; for 10h; under 91200.1 - 114000 Torr; Yield given. Title compound not separated from byproducts; autoclave;

upstream raw materials:

3-Trifluoromethylphenol

3-trifluoromethyltrifluoroacetoxycyclohexane

trifluoromethylcyclohexane

3-(trifluoromethyl)cyclohexanone

Downstream raw materials:

3-(trifluoromethyl)cyclohexanone

1-methyl-4-(6,6,6-trifluoro-3-hexyenyl)benzene

C₄₄H₅₈F₃N₃O₈

(S,S)-6-(4-amino-butyl)-3-naphthalen-2-ylmethyl-1-[4-(3-trifluoromethyl-cyclohexyloxy)-benzyl]-piperazine-2,5-dione hydrochloride

Refernces

• 1、 Legros, Julien,Crousse, Benoit,Bonnet-Delpon, Danièle,Bégué, Jean-Pierre,Maruta, Masamichi. "Trifluoromethylcyclohexane as a new solvent? Limits of use". . p. 4067 - 4070. Retrieved 2007/10/03.