1-Fluoro-4-isopropylbenzene

Base Information

• Chemical Name: 1-Fluoro-4-isopropylbenzene
• CAS No.: 403-39-4
• Molecular Formula: C9H11 F
• Molecular Weight: 138.185
• Hs Code.: 2903999090
• European Community (EC) Number: 206-957-2
• NSC Number: 79875
• UNII: YBM64YYA8J
• DSSTox Substance ID: DTXSID50193310
• Nikkaji Number: J213.659G
• Wikidata: Q83066025
• Mol file: 403-39-4.mol

Synonyms:1-FLUORO-4-ISOPROPYLBENZENE;403-39-4;4-Fluoroisopropylbenzene;p-Fluorocumene;4-fluorocumene;1-fluoro-4-propan-2-ylbenzene;C9H11F;YBM64YYA8J;Benzene, 1-fluoro-4-(1-methylethyl)-;1-fluoro-4-(1-methylethyl)benzene;EINECS 206-957-2;NSC-79875;NSC79875;UNII-YBM64YYA8J;SCHEMBL84956;P-ISOPROPYLFLUOROBENZENE;DTXSID50193310;4-FLUORO-1-ISOPROPYLBENZENE;C9-H11-F;MFCD00017969;NSC 79875;AKOS006283785;AS-17981;CS-0186343;FT-0692482;N12171;A856650

Chemical Property of 1-Fluoro-4-isopropylbenzene

Chemical Property:

• Vapor Pressure: 5.2mmHg at 25°C
• Boiling Point: 149.1°Cat760mmHg
• Flash Point: 33.9°C
• PSA: 0.00000
• Density: 0.961g/cm³
• LogP: 2.94910
• Storage Temp.: Room temperature.
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.084478513
• Heavy Atom Count: 10
• Complexity: 90.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Fluoro-4-isopropylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)F
• Uses: 1-Fluoro-4-isopropylbenzene

Technology Process of 1-Fluoro-4-isopropylbenzene

There total 14 articles about 1-Fluoro-4-isopropylbenzene 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: 22.0%

1-(4-Isopropylphenyl)-3,3-(1,5-pentanediyl)triazene (77153-61-8) → 1-fluoro-4-isopropylbenzene (403-39-4)

Guidance literature:

With pyridine hydrogenfluoride; In benzene; 1.) room temperature, 30 min, 2.) 50 deg C, 10 min;

DOI:10.1021/jo00325a017

Reference yield:

1-Chloro-4-fluorobenzene (352-33-0) + isopropylmagnesium chloride (1068-55-9) → 1-fluoro-4-isopropylbenzene (403-39-4) + 4,4'-difluorobiphenyl (398-23-2)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; iron(III)-acetylacetonate; In tetrahydrofuran; at -20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1002/adsc.201601097

Reference yield:

potassium trifluoro(3-isopropylphenyl)borate → 1-fluoro-2-iso-propylbenzene (2022-67-5) + 1-fluoro-4-isopropylbenzene (403-39-4)

Guidance literature:

With iron(III) chloride; potassium fluoride; Selectfluor; In ethyl acetate; at 55 ℃; Overall yield = 65 %Spectr.;

DOI:10.1055/s-0034-1379942

upstream raw materials:

1-fluoro-4-isopropenyl-cyclohexa-1,4-diene

fluorobenzene

propene

2-(4-fluorophenyl)-1-propene

Downstream raw materials:

p-Fluor-β.β-dichlor-tert.-butylbenzol

2,3-Bis(4-fluorphenyl)-2,3-dimethylbutan

1-methyl-1-(4-fluorophenyl)ethylamine

Refernces

• 1、 Maier, Thomas M.,Sandl, Sebastian,Shenderovich, Ilya G.,Jacobi von Wangelin, Axel,Weigand, Jan J.,Wolf, Robert. "Amine-Borane Dehydrogenation and Transfer Hydrogenation Catalyzed by α-Diimine Cobaltates". supporting information. p. 238 - 245. Retrieved 2019/01/04.
• 2、 Mohy El Dine, Tharwat,Sadek, Omar,Gras, Emmanuel,Perrin, David M.. "Expanding the Balz–Schiemann Reaction: Organotrifluoroborates Serve as Competent Sources of Fluoride Ion for Fluoro-Dediazoniation". supporting information. p. 14933 - 14937. Retrieved 2018/09/25.