(1-Fluoropropan-2-yl)benzene

Base Information

• Chemical Name: (1-Fluoropropan-2-yl)benzene
• CAS No.: 115723-45-0
• Molecular Formula: C9H11F
• Molecular Weight: 138.185
• DSSTox Substance ID: DTXSID60557666
• Mol file: 115723-45-0.mol

Synonyms:(1-Fluoropropan-2-yl)benzene;115723-45-0;SCHEMBL1416410;DTXSID60557666

Chemical Property of (1-Fluoropropan-2-yl)benzene

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 138.084478513
• Heavy Atom Count: 10
• Complexity: 84.7

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CF)C1=CC=CC=C1

Technology Process of (1-Fluoropropan-2-yl)benzene

There total 7 articles about (1-Fluoropropan-2-yl)benzene 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: 92.0%

3-phenylbutyric acid (4593-90-2,772-17-8) → (1-fluoropropan-2-yl)benzene (115723-45-0)

Guidance literature:

With disodium hydrogenphosphate; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; Selectfluor; In water; acetonitrile; for 6h; Inert atmosphere; Irradiation;

DOI:10.1021/jacs.5b02244

Reference yield: 92.0%

→ (1-fluoropropan-2-yl)benzene (115723-45-0)

Guidance literature:

With disodium hydrogenphosphate; Ir[dF(CF₃)ppy]2(dtbbpy)PF₆; Selectfluor; In water; acetonitrile; for 6h; Inert atmosphere; Microwave irradiation;

Reference yield: 68.0%

(RS)-2-phenyl-1-propanol (1123-85-9) → (1-fluoropropan-2-yl)benzene (115723-45-0)

Guidance literature:

With potassium fluoride; fluorosulfonyl fluoride; 18-crown-6 ether; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 23 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.jfluchem.2021.109888

upstream raw materials:

2-Phenylpropanal

3-phenylglutaric acid

isopropenylbenzene

3-phenylbutyric acid

Refernces

• 1、 Ventre, Sandrine,Petronijevic, Filip R.,Macmillan, David W. C.. "Decarboxylative fluorination of aliphatic carboxylic acids via photoredox catalysis". supporting information. p. 5654 - 5657. Retrieved 2015/05/20.
• 2、 Wilger, Dale J.,Grandjean, Jean-Marc M.,Lammert, Taylor R.,Nicewicz, David A.. "The direct anti-Markovnikov addition of mineral acids to styrenes". . p. 720 - 726. Retrieved 2014/08/05.