1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-

Base Information

• Chemical Name: 1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-
• CAS No.: 802-93-7
• Molecular Formula: C12H6F12O2
• Molecular Weight: 410.159
• Hs Code.: 29062990
• European Community (EC) Number: 212-354-5
• NSC Number: 96341
• DSSTox Substance ID: DTXSID70883584
• Nikkaji Number: J193.185G
• Wikidata: Q72445982
• Mol file: 802-93-7.mol

Synonyms:802-93-7;1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene;1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-;1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;1,3-Bis(hexafluoro-alpha-hydroxyisopropyl)benzene;1,3-Bis(hexafluoro-2-hydroxyisopropyl)benzene;alpha,alpha,alpha',alpha'-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol;EINECS 212-354-5;1,3-Benzenedimethanol, .alpha.,.alpha.,.alpha.',.alpha.'-tetrakis(trifluoromethyl)-;a,a,a',a'-tetrakis(trifluoromethyl)-1,3-benzenedimethanol;2,2'-(1,3-Phenylene)bis(1,1,1,3,3,3-hexafluoropropan-2-ol);MFCD00042090;1,3-Benzenedimethanol, alpha1,alpha1,alpha3,alpha3-tetrakis(trifluoromethyl)-;alpha,alpha,alpha',alpha'-Tetrakis(trifluoromethyl)-m-xylene-alpha,alpha'-diol;C12H6F12O2;1,3-Bis(alpha-hydroxyhexafluoroisopropyl)benzene;NSC96341;SCHEMBL832913;DTXSID70883584;NSC 96341;NSC-96341;AKOS004904222;C12-H6-F12-O2;PS-10992;B1403;FT-0606576;1,3-Bis-(2-hydroxyhexafluoroisopropyl)benzene;1,3-bis(2-hydroxyhexa-fluoro-2-propyl)benzene;D88801;A839887;1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)benzene;1,3-Bis(hexafluoro-alpha-hydroxyisopropyl)benzene, >/=98%;2,2'-m-Phenylenebis(1,1,1,3,3,3-hexafluoro-2-propanol);1, .alpha.,.alpha.,.alpha.',.alpha.'-tetrakis(trifluoromethyl)-;1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)benzene, 88%;1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene;1,3-bis-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)-benzene;2,2'-(Benzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol);alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-3-benzenedimethanol;alpha,alpha,alpha'alpha'-tetrakis(trifluoromethyl)-1,3-benzenedimethanol;1,3-Benzenedimethanol, .alpha.1,.alpha.1,.alpha.3,.alpha.3-tetrakis(trifluoromethyl)-;alpha , alpha , alpha ', alpha '-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol;m-Xylene-.alpha., .alpha.,.alpha.,.alpha.',.alpha.'-tetrakis(trifluoromethyl)-

Chemical Property of 1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Melting Point: 9-10 °C
• Refractive Index: n20/D 1.387(lit.)
• Boiling Point: 303.9 °C at 760 mmHg
• PKA: 8.61±0.15(Predicted)
• Flash Point: 97.2 °C
• PSA: 40.46000
• Density: 1.638 g/cm³
• LogP: 4.31100
• Solubility.: Difficult to mix.
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 2
• Exact Mass: 410.0176174
• Heavy Atom Count: 26
• Complexity: 428

Purity/Quality:

99% ^*data from raw suppliers

1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• Uses: 1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene is used to determine the specific details of electrical magnitudes.

Technology Process of 1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)-

There total 3 articles about 1,3-Benzenedimethanol, alpha,alpha,alpha',alpha'-tetrakis(trifluoromethyl)- 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: 86.0%

Hexafluoroacetone (684-16-2) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene (802-93-7)

Guidance literature:

With aluminium trichloride; at 50 - 54 ℃; for 6h;

DOI:10.1016/S0022-1139(00)81296-8

Reference yield: 6.0%

Hexafluoroacetone (684-16-2) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene (802-93-7) + 1,1,1,3,3,3-hexafluoro-2-phenylisopropyl alcohol (718-64-9) + 1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)-phenyl]-propan-2-ol (1992-15-0)

Guidance literature:

With aluminium trichloride; at 50 - 54 ℃; for 5h;

DOI:10.1016/S0022-1139(00)81296-8

Reference yield:

→ 1,3-bis-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-benzene (802-93-7)

Guidance literature:

Hexafluoraceton (I), AlCl3/Benzol;

upstream raw materials:

Hexafluoroacetone

benzene

Downstream raw materials:

C₃₂H₄₈F₁₂N₂O₁₀Si₂

1,3-bis-(1-ethanesulfonyloxy-2,2,2-trifluoro-1-trifluoro-methylethyl)-benzene

Refernces

• 1、 Sepiol, Janiusz,Soulen, Robert L.. "PERFLUOROALKYLATION OF BENZENE DERIVATIVES. AN IMPROVED SYNTHESIS OF 1,3-BIS(2-HYDROXYHEXAFLUORO-2-PROPYL)-5-(PERFLUORO-n-ALKYL)BENZENES". . p. 61 - 74. Retrieved 2007/10/02.