4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride

Base Information

Chemical Name:4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride
CAS No.:448236-05-3
Molecular Formula:C7H6F3NO
Molecular Weight:177.126
Hs Code.:
DSSTox Substance ID:DTXSID40591922
Mol file:448236-05-3.mol

Synonyms:448236-05-3;4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride;SCHEMBL5710559;DTXSID40591922;PJJCTPOASFFHOU-UHFFFAOYSA-N;4-(difluoromethyl)-1-methylpyrrole-3-carbonyl fluoride

Suppliers and Price of 4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride

Chemical Property:

PSA：22.00000
LogP:2.07240
XLogP3:1.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:177.04014830
Heavy Atom Count:12
Complexity:186

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=C(C(=C1)C(=O)F)C(F)F

Technology Process of 4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride

There total 5 articles about 4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl 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: 65.0%

: 448236-04-2
4-formyl-1-methylpyrrole-3-carboxylic acid

: 448236-05-3
4-(difluoromethyl)-1-methylpyrrole-3-carbonyl fluoride

Guidance literature:: With diethylamino-sulfur trifluoride; In dichloromethane; at 20 ℃; for 16h;

Reference yield:

: 51110-64-6
diethyl 1-methyl-1H-pyrrole-3,4-dicarboxylate

: 448236-05-3
4-(difluoromethyl)-1-methylpyrrole-3-carbonyl fluoride

Guidance literature:: Multi-step reaction with 5 steps

1: potassium hydroxide / ethanol / 4 h / 80 °C / Inert atmosphere

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C / Reflux; Inert atmosphere

3: hydrogen; palladium 10% on activated carbon; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 5 h / 5 °C

4: potassium hydroxide / ethanol; water / 2 h / 80 °C / Inert atmosphere

5: diethylamino-sulfur trifluoride / dichloromethane / 16.5 h / 0 - 20 °C / Inert atmosphere

With oxalyl dichloride; diethylamino-sulfur trifluoride; palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; potassium hydroxide; In tetrahydrofuran; ethanol; dichloromethane; water;
DOI:10.1007/s00706-017-2101-y

Reference yield:

: 110274-57-2
4-ethoxycarbonyl-1-methylpyrrole-3-carboxylic acid

: 448236-05-3
4-(difluoromethyl)-1-methylpyrrole-3-carbonyl fluoride

Guidance literature:: Multi-step reaction with 4 steps

1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 20 °C / Reflux; Inert atmosphere

2: hydrogen; palladium 10% on activated carbon; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 5 h / 5 °C

3: potassium hydroxide / ethanol; water / 2 h / 80 °C / Inert atmosphere

4: diethylamino-sulfur trifluoride / dichloromethane / 16.5 h / 0 - 20 °C / Inert atmosphere

With oxalyl dichloride; diethylamino-sulfur trifluoride; palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; potassium hydroxide; In tetrahydrofuran; ethanol; dichloromethane; water;
DOI:10.1007/s00706-017-2101-y