Bis(pentafluorophenyl)methanol

Base Information

• Chemical Name: Bis(pentafluorophenyl)methanol
• CAS No.: 1766-76-3
• Molecular Formula: C13H2 F10 O
• Molecular Weight: 364.142
• Hs Code.: 2906299090
• European Community (EC) Number: 217-185-0
• NSC Number: 97029
• DSSTox Substance ID: DTXSID70938821
• Nikkaji Number: J129.535G
• Wikidata: Q82915235
• Mol file: 1766-76-3.mol

Synonyms:Decafluorobenzhydrol;1766-76-3;Bis(pentafluorophenyl)methanol;Bis(perfluorophenyl)methanol;Bis(2,3,4,5,6-pentafluorophenyl)methanol;EINECS 217-185-0;2,3,4,5,6,2',3',4',5',6'-Decafluorobenzhydrol;Benzhydrol, 2,2',3,3',4,4',5,5',6,6'-decafluoro-;Benzenemethanol, 2,3,4,5,6-pentafluoro-.alpha.-(pentafluorophenyl)-;Decafluorodiphenylmethanol;C13H2F10O;NSC97029;SCHEMBL407601;DTXSID70938821;HMS1607B17;C13-H2-F10-O;MFCD00000297;NSC 97029;NSC-97029;STL194025;AKOS001482456;FS-5019;CS-0312785;D1641;FT-0624474;Bis(2,3,4,5,6-pentafluorophenyl)methanol #;T70437;J-011216;2,3,4,5,6,2',3',4',5',6'-Decafluorobenzylhydrol;Benzhydrol,2',3,3',4,4',5,5',6,6'-decafluoro-;2,3,4,5,6,2',3',4',5',6'-Decafluorobenzhydrol, >=97%;Benzenemethanol,3,4,5,6-pentafluoro-.alpha.-(pentafluorophenyl)-;BENZENEMETHANOL,2,3,4,5,6-PENTAFLUORO-A-(2,3,4,5,6-PENTAFLUOROPHENYL)-

Chemical Property of Bis(pentafluorophenyl)methanol

Chemical Property:

• Appearance/Colour: WHITE TO OFF-WHITE CRYSTALLINE POWDER
• Vapor Pressure: 0.00464mmHg at 25°C
• Melting Point: 77-80 °C(lit.)
• Boiling Point: 110 °C / 1.5mmHg
• PKA: 10.97±0.20(Predicted)
• Flash Point: 114.2°C
• PSA: 20.23000
• Density: 1.74g/cm³
• LogP: 4.15930
• Water Solubility.: Insoluble in water.
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 2
• Exact Mass: 363.99459630
• Heavy Atom Count: 24
• Complexity: 371

Purity/Quality:

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

Decafluorobenzhydrol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(C2=C(C(=C(C(=C2F)F)F)F)F)O

Technology Process of Bis(pentafluorophenyl)methanol

There total 12 articles about Bis(pentafluorophenyl)methanol 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: 75.0%

2,3,4,5,6-pentafluorophenylmagnesium bromide (879-05-0) + formic acid ethyl ester (109-94-4) → decafluorobenzhydrol (1766-76-3)

Guidance literature:

2,3,4,5,6-pentafluorophenylmagnesium bromide; formic acid ethyl ester; In diethyl ether; at -50 - 20 ℃;

With hydrogenchloride; In water;

DOI:10.1039/c5dt00821b

Reference yield: 60.0%

pentafluorophenylmagnesium chloride (879-06-1) + formic acid ethyl ester (109-94-4) → decafluorobenzhydrol (1766-76-3)

Guidance literature:

In diethyl ether; heating at 20°C, 1 hour ; refluxing for 3 hours;;

Reference yield: 0.5%

1,1-bis(pentafluorophenyl)methyl methyl sulphoxide → bis(pentafluorophenyl)-methanone (853-39-4) + decafluorobenzhydrol (1766-76-3) + 4-methanoyl-nonafluorobenzophenone

Guidance literature:

at 115 - 122 ℃; for 6h; under 0.05 Torr;

DOI:10.1016/S0022-1139(00)81549-3

upstream raw materials:

bis(pentafluorophenyl)-methanone

bromopentafluorobenzene

perfluorobenzaldehyde

1-chloro-2,3,4,5,6-pentafluorobenzene

Downstream raw materials:

O-<2,6-dinitro-4-trifluoromethylphenyl> decafluorobenzhydrol

bis(pentafluorophenyl)methyl chloride

(Et₂O)Al(OCH(C₆F₅)2)3

Ethyl N-nitroso-N-carbamate

Refernces

• 1、 Hill, Peter J.,Herrington, Thomas J.,Rees, Nicholas H.,White, Andrew J. P.,Ashley, Andrew E.. "H2 activation by a highly electron-deficient aralkylated organoborane". . p. 8984 - 8992. Retrieved 2015/05/20.
• 2、 Brooke, Gerald M.,Ferguson, J. A. K. Jamie. "THE SYNTHESIS AND REARRANGEMENT REACTIONS OF 2,3,4,5,6-PENTAFLUOROBENZYL METHYL SULPHOXIDE AND 1,1-BIS(PENTAFLUOROPHENYL)METHYL METHYL SULPHOXIDE". . p. 263 - 276. Retrieved 2007/10/02.