2,3,4,5,6-Pentafluorotoluene

Base Information

• Chemical Name: 2,3,4,5,6-Pentafluorotoluene
• CAS No.: 771-56-2
• Molecular Formula: C7H3F5
• Molecular Weight: 182.093
• Hs Code.: 29039990
• European Community (EC) Number: 212-233-7
• NSC Number: 88285
• UNII: YZ42CXN177
• DSSTox Substance ID: DTXSID0061119
• Nikkaji Number: J101.975I
• Wikidata: Q81989323
• Mol file: 771-56-2.mol

Synonyms:2,3,4,5,6-Pentafluorotoluene;771-56-2;Methylpentafluorobenzene;Pentafluorotoluene;1,2,3,4,5-Pentafluoro-6-methylbenzene;Pentafluoromethylbenzene;Benzene, pentafluoromethyl-;Methyl pentafluorobenzene;Toluene, 2,3,4,5,6-pentafluoro-;Benzene, 1,2,3,4,5-pentafluoro-6-methyl-;C7H3F5;YZ42CXN177;EINECS 212-233-7;NSC 88285;NSC-88285;NSC88285;UNII-YZ42CXN177;2,4,5,6-Pentafluorotoluene;SCHEMBL107094;2,3,4,5,6-Pentafluorotoluen;DTXSID0061119;PENTAFLUORO(METHYL)BENZENE;SXPRVMIZFRCAGC-UHFFFAOYSA-;C7-H3-F5;MFCD00000298;AKOS015853325;FS-3900;2,3,4,5,6-Pentafluorotoluene, 99%;2,3,4,5,6-Pentafluoro-1-methylbenzene;1,2,3,4,5-Pentafluoro-6-methylbenzene #;FT-0609332;P1408;EN300-78334;D92124

Chemical Property of 2,3,4,5,6-Pentafluorotoluene

Chemical Property:

• Appearance/Colour: Colorless Liquid
• Melting Point: ?30 °C(lit.)
• Refractive Index: n20/D 1.403(lit.)
• Boiling Point: 117.2 °C at 760 mmHg
• Flash Point: 34.4 °C
• PSA: 0.00000
• Density: 1.436 g/cm³
• LogP: 2.69050
• Water Solubility.: It is soluble in most common organic solvents and insoluble in water.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 182.01549091
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

98% ^*data from raw suppliers

2,3,4,5,6-Pentafluorotoluene >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,F,Xi
• Hazard Codes: Xn,F,Xi
• Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1F)F)F)F)F
• Uses: 2,3,4,5,6-Pentafluorotoluene, can be used as an organic fluorinated building blocks for chemical synthesis. It is also used as an pharmaceutical intermediate.

Technology Process of 2,3,4,5,6-Pentafluorotoluene

There total 28 articles about 2,3,4,5,6-Pentafluorotoluene 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: 80.0%

1,2,3,4,5-pentafluoro-6-(trichloromethyl)benzene (778-34-7) → 2,3,4,5,6-pentafluorotoluene (771-56-2)

Guidance literature:

With hydrogenchloride; zinc; In water; N,N-dimethyl-formamide; at 50 ℃; for 5h;

Reference yield: 80.0%

C9H5F5O3 (1373139-21-9) → 2,3,4,5,6-pentafluorotoluene (771-56-2) + 2,2',3,3',4,4',5,5',6,6'-decafluorodibenzyl (853-74-7)

Guidance literature:

With bis(cyclopentadienyl)titanium dichloride; manganese; In tetrahydrofuran; for 0.5h; Inert atmosphere;

DOI:10.1021/jo300344a

Reference yield: 59.0%

trimethyl(pentafluorophenyl)silane (1206-46-8) + methyl iodide (74-88-4) → 2,3,4,5,6-pentafluorotoluene (771-56-2)

Guidance literature:

With cesium fluoride; In acetonitrile; at 40 ℃; for 4h;

upstream raw materials:

methyl magnesium iodide

Hexafluorobenzene

diethyl ether

methane

Downstream raw materials:

(Tetrafluor-p-tolyl)-malonsaeureethylester-nitril

2,4-dimethyltetrafluorocyclohexa-2,5-dien-1-one

3,4-dimethyltetrafluorocyclohexa-2,5-dien-1-one

4,4-dimethyltetrafluorocyclohexa-2,5-dien-1-one

Refernces

• 1、 -. "ORGANOSILICON ON SOLID OXIDES, AND RELATED COMPLEXES, COMPOSITIONS, METHODS AND SYSTEMS". Paragraph 0274-0276. . Retrieved 2020/04/09.
• 2、 Caputo, Christopher B.,Hounjet, Lindsay J.,Dobrovetsky, Roman,Stephan, Douglas W.. "Lewis acidity of organofluorophosphonium salts: Hydrodefluorination by a saturated acceptor". . p. 1374 - 1377. Retrieved 2013/10/08.