3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride

Base Information

• Chemical Name: 3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride
• CAS No.: 55805-13-5
• Molecular Formula: C8H5F2N
• Molecular Weight: 153.131
• Hs Code.: 2926909090
• Mol file: 55805-13-5.mol

Synonyms:3-difluoromethyl-benzonitrile;3-Cyanobenzal fluoride;Benzonitrile,3-(difluoromethyl);

Chemical Property of 3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride

Chemical Property:

• Refractive Index: n20/D1.496
• Boiling Point: 200.1±35.0 °C(Predicted)
• Flash Point: >110℃
• PSA: 23.79000
• Density: 1.228 g/mL at 25 °C
• LogP: 2.49588
• Storage Temp.: 2-8°C

Purity/Quality:

97% ^*data from raw suppliers

3-(Difluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride

There total 10 articles about 3-Cyano-alpha,alpha-difluorotoluene, 3-Cyanobenzal fluoride 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: 85.0%

3-cyanophenylboronic acid ethylene glycol ester (718640-74-5) + Chlorodifluoromethane (75-45-6) → 3-(difluoromethyl)benzonitrile (55805-13-5)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium carbonate; hydroquinone; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110 ℃; for 48h; Inert atmosphere; Sealed tube;

DOI:10.1038/nchem.2746

Reference yield: 85.0%

→ 3-(difluoromethyl)benzonitrile (55805-13-5)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium carbonate; hydroquinone; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 110 ℃; for 48h; Schlenk technique; Inert atmosphere;

Reference yield: 71.0%

3-cyanobromobenzene (6952-59-6) + C8H18F4N2Zn → 3-(difluoromethyl)benzonitrile (55805-13-5)

Guidance literature:

3-cyanobromobenzene; With 1,1'-bis-(diphenylphosphino)ferrocene; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In 1,4-dioxane; at 20 ℃; for 0.5h; Inert atmosphere;

C₈H₁₈F₄N₂Zn; In 1,4-dioxane; at 120 ℃; for 6h; Temperature; Inert atmosphere;

DOI:10.1021/acs.orglett.6b01734

upstream raw materials:

3-Cyanobenzaldehyde

2-(3-cyanophenyl)-2,2-difluoroacetic acid

2-(3-cyanophenyl)-2,2-difluoro acetic acid ethyl ester

3-iodobenzonitrile

Downstream raw materials:

3-difluoromethyl-N-methoxy-N-methylbenzamide

3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

3-(difluoromethyl)benzoic acid

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