3-methyl-1H-pyrrole-2-carbaldehyde

Base Information

• Chemical Name: 3-methyl-1H-pyrrole-2-carbaldehyde
• CAS No.: 24014-18-4
• Molecular Formula: C6H7 N O
• Molecular Weight: 109.128
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50465322
• Wikidata: Q82291167
• Mol file: 24014-18-4.mol

Synonyms:3-methyl-1H-pyrrole-2-carbaldehyde;24014-18-4;3-Methylpyrrole-2-carbaldehyde;1H-Pyrrole-2-carboxaldehyde,3-methyl-;3-methylpyrrole-2-carboxaldehyde;methyl-pyrrolaldehyde;3-methyl-1H-pyrrole-2-carboxaldehyde;2-formyl-3-methylpyrrole;Methyl-2-pyrrolecarboxaldehyde;SCHEMBL257666;DTXSID50465322;3-methyl-pyrrole-2-carboxaldehyde;WBMRBLKBBVYQSD-UHFFFAOYSA-N;AMY14159;BCP26043;ZAA01418;MFCD00030343;AKOS006347668;AB01496;CS-16291;SY013401;CS-0094722;FT-0600479;A804233;A878059

Chemical Property of 3-methyl-1H-pyrrole-2-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.0775mmHg at 25°C
• Melting Point: 95 °C
• Boiling Point: 227.4°C at 760 mmHg
• PKA: 15.50±0.50(Predicted)
• Flash Point: 96.7°C
• PSA: 32.86000
• Density: 1.14g/cm³
• LogP: 1.13560
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 109.052763847
• Heavy Atom Count: 8
• Complexity: 92.5

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-1H-pyrrole-2-carbaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC=C1)C=O

Technology Process of 3-methyl-1H-pyrrole-2-carbaldehyde

There total 3 articles about 3-methyl-1H-pyrrole-2-carbaldehyde 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: 60.0%

3-methylpyrrole (616-43-3) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-methyl-1H-pyrrole-2-carbaldehyde (24014-19-5) + 3-methyl-pyrrole-2-carboxaldehyde (24014-18-4)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; at 0 ℃; Inert atmosphere;

3-methylpyrrole; In dichloromethane; at 20 ℃; for 10h; Inert atmosphere;

With sodium hydroxide; In water; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2013.07.067

Reference yield: 16.0%

benzyl-3-methylpyrrole-2-carboxylate (3284-46-6) → 3-methyl-pyrrole-2-carboxaldehyde (24014-18-4) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With potassium hydroxide; In water; tert-butyl alcohol; at 60 ℃; for 15h;

DOI:10.1021/jo00206a012

Reference yield:

3-methylpyrrole (616-43-3) → 4-methyl-1H-pyrrole-2-carbaldehyde (24014-19-5) + 3-methyl-pyrrole-2-carboxaldehyde (24014-18-4)

Guidance literature:

N,N-dimethyl-formamide; With trichlorophosphate; at 0 ℃; for 0.25h;

3-methylpyrrole; In 1,2-dichloro-ethane; at 0 ℃; for 0.25h; Heating / reflux;

With sodium acetate; In water; 1,2-dichloro-ethane; at 0 ℃; for 0.333333h; Heating / reflux;

upstream raw materials:

3-methylpyrrole

N,N-dimethyl-formamide

benzyl-3-methylpyrrole-2-carboxylate

Downstream raw materials:

7-Methylpyrrolizin-3-one

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

4-bromo-3-methyl-2-(2-nitroethyl)-N-tosylpyrrole

6-(4-bromo-3-methyl-N-tosylpyrrol-2-yl)-1,1-dimethoxy-4,4-dimethyl-5-nitrohexan-2-one