1-Fluoro-2,4-dimethylbenzene

Base Information

• Chemical Name: 1-Fluoro-2,4-dimethylbenzene
• CAS No.: 452-65-3
• Molecular Formula: C8H9F
• Molecular Weight: 124.158
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID20490106
• Nikkaji Number: J955.447E
• Wikidata: Q72470485
• Mol file: 452-65-3.mol

Synonyms:1-fluoro-2,4-dimethylbenzene;452-65-3;4-FLUORO-M-XYLENE;2,4-Dimethylfluorobenzene;1,3-Dimethyl-4-fluorobenzene;Benzene, 1-fluoro-2,4-dimethyl-;MFCD00060643;2-fluoro-5-methyltoluene;SCHEMBL91411;1-Fluoro-2,4-dimethyl benzene;DTXSID20490106;CK2370;AKOS015995369;AS-45894;SY157707;CS-0197237;FT-0691045;EN300-156902

Chemical Property of 1-Fluoro-2,4-dimethylbenzene

Chemical Property:

• Refractive Index: 1.4739
• Boiling Point: 145℃
• Flash Point: 31℃
• PSA: 0.00000
• Density: 0.983
• LogP: 2.44250
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 124.068828449
• Heavy Atom Count: 9
• Complexity: 90.6

Purity/Quality:

98% ^*data from raw suppliers

1-Fluoro-2,4-dimethylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Fluoro-2,4-dimethylbenzene

There total 16 articles about 1-Fluoro-2,4-dimethylbenzene 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: 79.0%

2,4-dimethylphenyl trifluoromethanesulfonate (87241-52-9) → 2,4-dimethylfluorobenzene (452-65-3)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; t-BuBrettPhos; cesium fluoride; In toluene; at 120 ℃; for 12h; Glovebox;

DOI:10.1021/ja509144r

Reference yield: 79.0%

→ 2,4-dimethylfluorobenzene (452-65-3)

Guidance literature:

Reference yield: 74.6%

2,4-Xylidine (95-68-1) → 2,4-dimethylfluorobenzene (452-65-3)

Guidance literature:

With sodium nitrite; In Et₃N-3HF;

upstream raw materials:

m-xylene

2,4-Xylidine

chlorocarbonic acid-(2,4-dimethyl-phenyl ester)

2,4-dimethylphenyl trifluoromethanesulfonate

Downstream raw materials:

4-fluoro-isophthalic acid bis-(3-dibutylamino-propylester); dihydrochloride

4-fluoro-isophthalic acid bis-(2-dibutylamino-ethyl ester); dihydrochloride

4-fluoro-isophthalic acid bis-(3-dipropylamino-propylester); dihydrochloride

4-fluoro-isophthalic acid bis-(2-dipropylamino-ethyl ester); dihydrochloride

Refernces

• 1、 Milner, Phillip J.,Kinzel, Tom,Zhang, Yong,Buchwald, Stephen L.. "Studying regioisomer formation in the pd-catalyzed fluorination of aryl triflates by deuterium labeling". supporting information. p. 15757 - 15766. Retrieved 2015/02/02.
• 2、 Zhao, Shu-Bin,Wang, Rui-Yao,Nguyen, Ha,Becker, Jennifer J.,Gagne, Michel R.. "Electrophilic fluorination of cationic Pt-aryl complexes". supporting information; experimental part. p. 443 - 445. Retrieved 2012/01/14.