2,2-Difluoro-4-methyl-1,3-benzodioxole

Base Information

• Chemical Name: 2,2-Difluoro-4-methyl-1,3-benzodioxole
• CAS No.: 72769-03-0
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID30446755
• Wikidata: Q82265471
• Mol file: 72769-03-0.mol

Synonyms:72769-03-0;2,2-difluoro-4-methyl-1,3-benzodioxole;1,3-Benzodioxole, 2,2-difluoro-4-methyl-;MFCD09759232;2,2-difluoro-4-methyl-2H-1,3-benzodioxole;2,2-difluoro-4-methyl-benzo[1,3]dioxole;SCHEMBL423294;DTXSID30446755;AKOS006326937;SY299684;2,2-Difluoro-4-methylbenzo[d][1,3]dioxole;F1911-4926

Chemical Property of 2,2-Difluoro-4-methyl-1,3-benzodioxole

Chemical Property:

• PSA: 18.46000
• LogP: 2.31650
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

99% ^*data from raw suppliers

SG000644:2,2-Difluoro-4-methyl-benzo[1,3]dioxole 96 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)OC(O2)(F)F

Technology Process of 2,2-Difluoro-4-methyl-1,3-benzodioxole

There total 3 articles about 2,2-Difluoro-4-methyl-1,3-benzodioxole 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: 71.0%

2,2-difluoro-1,3-benzodioxole (1583-59-1) + dimethyl sulfate (77-78-1) → 2,2-difluoro-4-methyl-1,3-benzodioxole (72769-03-0)

Guidance literature:

With sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -75 ℃;

DOI:10.1002/ejoc.200390079

Reference yield: 35.0%

4-methylbenzo-1,3-dioxole-2-thione (1269252-08-5) → 5-bromo-2,2-difluoro-4-methylbenzo[d][1,3]dioxole (765300-02-5) + 2,2-difluoro-4-methyl-1,3-benzodioxole (72769-03-0)

Guidance literature:

With pyridine*BrF₃; at 0 ℃;

DOI:10.1021/ol3000348

Reference yield:

→ 2,2-difluoro-4-methyl-1,3-benzodioxole (72769-03-0)

Guidance literature:

upstream raw materials:

2,2-difluoro-1,3-benzodioxole

dimethyl sulfate

4-methylbenzo-1,3-dioxole-2-thione

Downstream raw materials:

benzyl bromide

3-(2,2-difluoro-1,3-benzodioxol-4-yl)propyl benzenesulfonate

2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl benzenesulfonate

(2,2-difluoro-1,3-benzodioxol-4-yl)acetonitrile