1-(2,2-Difluoroethyl)-4-methylbenzene

Base Information

• Chemical Name: 1-(2,2-Difluoroethyl)-4-methylbenzene
• CAS No.: 50561-97-2
• Molecular Formula: C9H10 F2
• Molecular Weight: 156.175
• NSC Number: 142239
• DSSTox Substance ID: DTXSID90301295
• Nikkaji Number: J3.482.566A
• Wikidata: Q82045035
• Mol file: 50561-97-2.mol

Synonyms:1-(2,2-difluoroethyl)-4-methylbenzene;50561-97-2;NSC142239;SCHEMBL10331596;DTXSID90301295;WSRTWYVTNBXADX-UHFFFAOYSA-N;NSC-142239

Chemical Property of 1-(2,2-Difluoroethyl)-4-methylbenzene

Chemical Property:

• Vapor Pressure: 1.58mmHg at 25°C
• Boiling Point: 174.9°Cat760mmHg
• Flash Point: 46.7°C
• Density: 1.042g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.07505664
• Heavy Atom Count: 11
• Complexity: 104

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(2,2-Difluoroethyl)-4-methylbenzene

There total 4 articles about 1-(2,2-Difluoroethyl)-4-methylbenzene 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%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) → 1-(2,2-difluoroethyl)-4-methylbenzene (50561-97-2)

Guidance literature:

With [bis(acetoxy)iodo]benzene; triethylamine tris(hydrogen fluoride); In dichloromethane; at 70 ℃; for 4h;

Reference yield:

Toluene-4-sulfonic acid 2,2-difluoro-1-p-tolyl-ethyl ester (50562-11-3) → 1-(2,2-difluoroethyl)-4-methylbenzene (50561-97-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; Ambient temperature;

DOI:10.1021/jo00921a004

Reference yield:

2,2-difluoro-1-(4-methylphenyl)ethan-1-one (704-36-9) → 1-(2,2-difluoroethyl)-4-methylbenzene (50561-97-2)

Guidance literature:

Multi-step reaction with 3 steps

1: NaBH₄ / dioxane; H₂O

3: H₂ / Pd-C / ethanol / Ambient temperature

With sodium tetrahydroborate; hydrogen; palladium on activated charcoal; In 1,4-dioxane; ethanol; water;

DOI:10.1021/jo00921a004

upstream raw materials:

Toluene-4-sulfonic acid 2,2-difluoro-1-p-tolyl-ethyl ester

2,2-difluoro-1-(4-methylphenyl)ethan-1-one

2,2-difluoro-1-(4-methylphenyl)ethanol

1-ethenyl-4-methylbenzene

Refernces

• 1、 Kitamura, Tsugio,Muta, Kensuke,Oyamada, Juzo. "Hypervalent Iodine-Mediated Fluorination of Styrene Derivatives: Stoichiometric and Catalytic Transformation to 2,2-Difluoroethylarenes". . p. 10431 - 10436. Retrieved 2015/11/18.