3-Methyl-1H-pyrrole

Base Information

• Chemical Name: 3-Methyl-1H-pyrrole
• CAS No.: 616-43-3
• Molecular Formula: C5H7N
• Molecular Weight: 81.1173
• Hs Code.: 29339900
• European Community (EC) Number: 633-085-3
• DSSTox Substance ID: DTXSID80210600
• Nikkaji Number: J96.169H
• Wikidata: Q27455865
• Metabolomics Workbench ID: 146548
• ChEMBL ID: CHEMBL426643
• Mol file: 616-43-3.mol

Synonyms:3-Methyl-1H-pyrrole;3-METHYLPYRROLE;616-43-3;3-Methyl pyrrole;1H-Pyrrole, 3-methyl-;5-METHYLPYRROLE;Pyrrole, 3-methyl-;CHEMBL426643;MFCD00083419;1H-Pyrrole pound not3-methyl;1li6;3-Methylpyrrole, liquid;3-Methyl-1H-pyrrole #;5MP;DTXSID80210600;AMY14173;BDBM50167953;AKOS006223957;CS-W016682;DB01932;PB12076;SY014135;A8540;FT-0630132;M1144;EN300-88674;Q27455865;F8889-1676;Z1203730789;89377-19-5

Chemical Property of 3-Methyl-1H-pyrrole

Chemical Property:

• Vapor Pressure: 5.6mmHg at 25°C
• Melting Point: -48.4°C
• Refractive Index: 1.519
• Boiling Point: 147.5 °C at 760mmHg
• PKA: 17.30±0.50(Predicted)
• Flash Point: 47.2 °C
• PSA: 15.79000
• Density: 0.965 g/cm³
• LogP: 1.32310
• Storage Temp.: −20°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 81.057849228
• Heavy Atom Count: 6
• Complexity: 43.2

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-1H-pyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CNC=C1

Technology Process of 3-Methyl-1H-pyrrole

There total 12 articles about 3-Methyl-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: 14.0%

((E)-Buta-1,3-dienyl)-diethyl-amine (52866-26-9) → 3-methylpyrrole (616-43-3) + 2-ethyl-1H-pyrrole (1551-06-0) + 3-ethyl-1H-pyrrole (1551-16-2) + 1-ethyl-1H-pyrrole (617-92-5)

Guidance literature:

at 800 ℃; for 0.166667h; under 0.01 Torr;

Reference yield: 10.0%

but-2-ynylamine (41282-40-0) + carbon monoxide (201230-82-2) → 3-methylpyrrole (616-43-3) + 3,4-dimethyl-5H-furan-2-one (1575-46-8)

Guidance literature:

With rhodium(II) acetate; hydrogen; triphenylphosphine; In ethyl acetate; at 90 ℃; for 18h; under 20685.9 Torr;

Reference yield:

pyridine (110-86-1) → 3-methylpyrrole (616-43-3) + N-cyclopentylpiperidine (7335-04-8) + rac-coniine (3238-60-6)

Guidance literature:

at 200 ℃; Hydrogenation;

upstream raw materials:

N-Methylpyrrole

<3,3',5,5'-tetrakis(ethoxycarbonyl)-4,4'-dimethyl-2,2'-dipyrryl>methane

pyrrole

Methyl fluoride

Downstream raw materials:

4-methyl-1H-pyrrole-2-carbaldehyde

5-formyl-4-methyl-1H-pyrrole-2-carbaldehyde

3-methyl-5-(2-methylprop-1-enyl)pyridine hydrochloride

4-methyl-3-(2-methylprop-1-enyl)pyridine hydrochloride