4-(Heptafluoroisopropyl)toluene

Base Information

• Chemical Name: 4-(Heptafluoroisopropyl)toluene
• CAS No.: 2396-26-1
• Molecular Formula: C10H7F7
• Molecular Weight: 260.154
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID40178671
• Wikidata: Q83049139
• Mol file: 2396-26-1.mol

Synonyms:4-(Heptafluoroisopropyl)toluene;2396-26-1;1-Methyl-4-(perfluoropropan-2-yl)benzene;1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-methylbenzene;p-(Heptafluoroisopropyl)toluene;4-(Heptafluoroisipropyl)toluene;SCHEMBL3236693;4-(heptafluoroisopropyl)-toluene;DTXSID40178671;MFCD00041485;AKOS005254331;FT-0616776;A817007;1-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]benzene

Chemical Property of 4-(Heptafluoroisopropyl)toluene

Chemical Property:

• Vapor Pressure: 6.16mmHg at 25°C
• Melting Point: 148-149°C
• Refractive Index: 1.395
• Boiling Point: 145.3 °C at 760 mmHg
• Flash Point: 42.9 °C
• PSA: 0.00000
• Density: 1.34 g/cm³
• LogP: 4.28440
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 260.04359736
• Heavy Atom Count: 17
• Complexity: 243

Purity/Quality:

98%min ^*data from raw suppliers

4-(HEPTAFLUOROISOPROPYL)TOLUENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)F

Technology Process of 4-(Heptafluoroisopropyl)toluene

There total 6 articles about 4-(Heptafluoroisopropyl)toluene 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: 81.0%

perfluoroisopropyl iodide (677-69-0) + 4-tolyl iodide (624-31-7) → 1-methyl-4-(perfluoropropan-2-yl)benzene (2396-26-1)

Guidance literature:

With zinc; bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; for 0.5h; ultrasound;

DOI:10.1246/cl.1982.137

Reference yield: 52.0%

1-methyl-4-(perfluoroprop-1-en-2-yl)benzene (1979-52-8) → 1-methyl-4-(perfluoropropan-2-yl)benzene (2396-26-1)

Guidance literature:

1-methyl-4-(perfluoroprop-1-en-2-yl)benzene; With 4-tolyl iodide; Olah′s reagent; In chloroform; at 20 ℃; for 0.0166667h;

With Selectfluor; In chloroform; at 50 ℃; for 24h; Sealed tube;

DOI:10.1055/a-1485-4916

Reference yield:

1,1,1,3,3,3-hexafluoro-2-(p-tolyl)propan-2-ol (2010-61-9) → 1-methyl-4-(perfluoropropan-2-yl)benzene (2396-26-1)

Guidance literature:

Multistep reaction; (i) SF₄, (ii) NaF, CH₂Cl₂;

upstream raw materials:

1,1,1,3,3,3-hexafluoro-2-(p-tolyl)propan-2-ol

perfluoroisopropyl iodide

4-tolyl iodide

toluene

Downstream raw materials:

4-(perfluoropropan-2-yl)benzaldehyde

Refernces

• 1、 Kitazume, Tomoya,Ishikawa, Nobuo. "PALLADIUM-CATALYZED CROSS-COUPLING REACTIONS BETWEEN ALLYL, VINYL OR ARYL HALIDE AND PERFLUOROALKYL IODIDE WITH ZINC AND ULTRASONIC IRRADIATION". . p. 137 - 140. Retrieved 2007/10/02.