3,4-dimethyl-1H-pyrrole

Base Information

• Chemical Name: 3,4-dimethyl-1H-pyrrole
• CAS No.: 822-51-5
• Molecular Formula: C6H9 N
• Molecular Weight: 95.1442
• DSSTox Substance ID: DTXSID70415920
• Nikkaji Number: J708.966J
• Wikidata: Q82224999
• Mol file: 822-51-5.mol

Synonyms:3,4-dimethyl-1H-pyrrole;822-51-5;3,4-DIMETHYLPYRROLE;1H-Pyrrole, 3,4-dimethyl-;125227-77-2;3,4-dimethyl-1H-pyrrol;DTXSID70415920;OJFOWGWQOFZNNJ-UHFFFAOYSA-N;AMY33665;MFCD03427290;AKOS006276421;PB27606;AS-57922;CS-0051606;EN300-85054;A864434;Z1198162792;InChI=1/C6H9N/c1-5-3-7-4-6(5)2/h3-4,7H,1-2H

Chemical Property of 3,4-dimethyl-1H-pyrrole

Chemical Property:

• Melting Point: 33 °C
• Boiling Point: 65.5-66 °C(Press: 14 Torr)
• PKA: 17.60±0.50(Predicted)
• PSA: 15.79000
• Density: 0.948±0.06 g/cm3(Predicted)
• LogP: 1.63150
• Storage Temp.: Keep in dark place,Sealed in dry,Store in freezer, under -20°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 95.073499291
• Heavy Atom Count: 7
• Complexity: 53.2

Purity/Quality:

97% ^*data from raw suppliers

3,4-dimethyl-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CNC=C1C

Technology Process of 3,4-dimethyl-1H-pyrrole

There total 1 articles about 3,4-dimethyl-1H-pyrrole 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:

5-brom-3,3',4,4',5'-pentamethylpyrromethen (114132-50-2) + hydrogen iodide (10034-85-2) + acetic acid (64-19-7,77671-22-8) → 3,4-dimethyl-1H-pyrrole (822-51-5) + 2,3,4-trimethyl-1H-pyrrole (3855-78-5) + 2,3,4,5-tetramethylpyrrole (1003-90-3)

Guidance literature:

at 100 ℃;

Reference yield: 83.0%

3,4-dimethyl-1H-pyrrole (822-51-5) + p-benzyloxybenzaldehyde (4397-53-9) + boron trifluoride diethyl etherate (109-63-7) → benzyloxyphenyl-BODIPY

Guidance literature:

3,4-dimethyl-1H-pyrrole; p-benzyloxybenzaldehyde; With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 3h;

boron trifluoride diethyl etherate; With N-ethyl-N,N-diisopropylamine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; for 2.5h;

DOI:10.1002/ejoc.201601243

Reference yield: 78.0%

3,4-dimethyl-1H-pyrrole (822-51-5) + benzyl 5-(acetoxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (3750-36-5) → 2,5-bis-(5-benzyloxycarbonyl-3-ethyl-4-methyl-2-pyrrolylmethyl)-3,4-dimethyl-1H-pyrrole

Guidance literature:

With acetic acid; In ethanol; Inert atmosphere;

DOI:10.1039/c3ob41506f

upstream raw materials:

5-brom-3,3',4,4',5'-pentamethylpyrromethen

hydrogen iodide

acetic acid

Downstream raw materials:

2-Acetyl-3,4-dimethyl-pyrrol

3,4-dimethyl-pyrrole-2-carbothioic acid anilide

3,4-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester

4,5-dimethyl-3-(2-methylprop-1-enyl)pyridine hydrochloride