1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol

Base Information

• Chemical Name: 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol
• CAS No.: 718-64-9
• Molecular Formula: C9H6F6O
• Molecular Weight: 244.136
• Hs Code.: 29062990
• European Community (EC) Number: 211-943-4
• NSC Number: 96337
• DSSTox Substance ID: DTXSID3061051
• Nikkaji Number: J193.090G
• Wikidata: Q72447168
• ChEMBL ID: CHEMBL3955910
• Mol file: 718-64-9.mol

Synonyms:718-64-9;1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-ol;1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol;(Hexafluoro-2-hydroxyisopropyl)benzene;alpha,alpha-Bis(trifluoromethyl)benzyl alcohol;Hexafluoro-2-phenylpropan-2-ol;C9H6F6O;2,2,2,2',2',2'-Hexafluorocumyl alcohol;Hexafluoro-2-phenyl isopropanol;Hexafluoro-2-phenyl-2-propanol;Benzenemethanol, alpha,alpha-bis(trifluoromethyl)-;EINECS 211-943-4;Benzenemethanol, .alpha.,.alpha.-bis(trifluoromethyl)-;Bis(trifluoromethyl)phenylcarbinol;2,2,2,2,2,2-Hexafluorocumyl Alcohol;hexafluoro-2-phenylisopropanol;SCHEMBL542694;CHEMBL3955910;DTXSID3061051;IZPIZCAYJQCTNG-UHFFFAOYSA-;NSC96337;MFCD00040983;NSC 96337;NSC-96337;A,A-Bis(trifluoromethyl)benzyl alcohol;AKOS003619425;FD10470;AS-48861;alpha,alpha-Di(trifluoromethyl)benzyl alcohol;Benzyl alcohol,.alpha.-bis(trifluoromethyl)-;FT-0604631;H0724;Benzenemethanol,.alpha.-bis(trifluoromethyl)-;1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol #;Benzyl alcohol, .alpha.,.alpha.-bis(trifluoromethyl)-;1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol, 99%

Chemical Property of 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol

Chemical Property:

• Appearance/Colour: colorless liquid
• Vapor Pressure: 0.0732mmHg at 25°C
• Refractive Index: n20/D 1.415(lit.)
• Boiling Point: 218.4 °C at 760 mmHg
• PKA: 9.20±0.10(Predicted)
• Flash Point: 60 °C
• PSA: 20.23000
• Density: 1.45 g/mL at 25 °C(lit.)
• LogP: 2.99880
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 244.03228378
• Heavy Atom Count: 16
• Complexity: 223

Purity/Quality:

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

1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O

Technology Process of 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol

There total 33 articles about 1,1,1,3,3,3-Hexafluoro-2-phenylpropan-2-ol 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: 94.0%

tert.-butylhydroperoxide (75-91-2) + Martins sulfurane (32133-82-7) → di-tert-butyl peroxide (110-05-4) + diphenyl sulfide (139-66-2) + 1,1'-sulfinylbisbenzene (945-51-7) + diphenyl sulphone (127-63-9) + 1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol (718-64-9) + isobutene (115-11-7,15220-85-6)

Guidance literature:

With 2,2-diphenyl-1-picrylhydrazine; In chloroform-d1; at -78 ℃; Product distribution; chemiluminescence, other peroxides;

DOI:10.1021/ja00530a035

Reference yield: 90.0%

trifluoromethan (75-46-7) + benzoyl chloride (98-88-4) → 1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol (718-64-9)

Guidance literature:

With phosphazene base-P₄-tert-butyl; In tetrahydrofuran; hexane; at -40 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.jfluchem.2013.07.018

Reference yield: 87.0%

1-benzoylimidazole (10364-94-0) + (trifluoromethyl)trimethylsilane (81290-20-2) → 1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol (718-64-9)

Guidance literature:

With tetramethylammonium fluoride; In 1,2-dimethoxyethane; at -30 - 20 ℃;

DOI:10.1016/j.tet.2004.12.023

upstream raw materials:

Hexafluoroacetone

benzene

tert.-butylhydroperoxide

Martins sulfurane

Downstream raw materials:

(heptafluoro-1-methylethyl)benzene

cyclohexylbis(trifluoromethyl)carbinol

1,1,1,3,3,3-Hexafluor-2-phenyl-2-propylperchlorat

[2,2,2-trifluoro-2-chloro-1-(trifluoromethyl)ethyl]benzene

Refernces

• 1、 -. "COMPLEXES FOR NUCLEOPHILIC, RADICAL, AND ELECTROPHILIC POLYFLUOROALKYLATION". Paragraph 00136; 00138. . Retrieved 2018/04/11.
• 2、 Zhang, Yuan,Fujiu, Motohiro,Serizawa, Hiroki,Mikami, Koichi. "Organocatalysis approach to trifluoromethylation with fluoroform". supporting information. p. 367 - 371. Retrieved 2014/01/06.