4-(tert-butyl)-1H-pyrrole-2-carbaldehyde

Base Information

• Chemical Name: 4-(tert-butyl)-1H-pyrrole-2-carbaldehyde
• CAS No.: 156245-57-7
• Molecular Formula: C9H13 N O
• Molecular Weight: 151.20562
• DSSTox Substance ID: DTXSID301339441
• Nikkaji Number: J582.104E
• Mol file: 156245-57-7.mol

Synonyms:4-(tert-butyl)-1H-pyrrole-2-carbaldehyde;156245-57-7;4-tert-butyl-1H-pyrrole-2-carbaldehyde;1H-Pyrrole-2-carboxaldehyde, 4-(1,1-dimethylethyl)- (9CI);4-(1,1-dimethylethyl)-1H-Pyrrole-2-carboxaldehyde;SCHEMBL7620438;DTXSID301339441;AMY16353;MFCD12924013;SB62014;DS-18800;CS-0154887;F14445;A927391

Chemical Property of 4-(tert-butyl)-1H-pyrrole-2-carbaldehyde

Chemical Property:

• Boiling Point: 247.3±20.0 °C(Predicted)
• PKA: 15.63±0.50(Predicted)
• PSA: 32.86000
• Density: 1.034±0.06 g/cm3(Predicted)
• LogP: 2.12470
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 151.099714038
• Heavy Atom Count: 11
• Complexity: 148

Purity/Quality:

99% ^*data from raw suppliers

4-(tert-Butyl)-1H-pyrrole-2-carbaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CNC(=C1)C=O

Technology Process of 4-(tert-butyl)-1H-pyrrole-2-carbaldehyde

There total 3 articles about 4-(tert-butyl)-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: 83.0%

oxalyl dichloride (79-37-8) + 3-(tert-butyl)-1H-pyrrole (7721-49-5) → 4-tert-butylpyrrole-2-carboxaldehyde (156245-57-7)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1080/00397919408011742

Reference yield: 65.0%

tertiary butyl chloride (507-20-0) + N-((1H-pyrrol-2-yl)methylene)-N-methylmethanaminium hydrogen chloride (75866-92-1) → 4-tert-butylpyrrole-2-carboxaldehyde (156245-57-7)

Guidance literature:

tertiary butyl chloride; N-((1H-pyrrol-2-yl)methylene)-N-methylmethanaminium hydrogen chloride; With aluminum (III) chloride; In 1,2-dichloro-ethane; at 0 - 20 ℃; for 52h;

With water; In 1,2-dichloro-ethane;

DOI:10.1039/b908394d

Reference yield:

pyrrole (109-97-7,30604-81-0) + oxalyl dichloride (79-37-8) + tertiary butyl chloride (507-20-0) → 4-tert-butylpyrrole-2-carboxaldehyde (156245-57-7)

Guidance literature:

With sodium hydroxide; AlCl₃; In water; 1,2-dichloro-ethane;

upstream raw materials:

oxalyl dichloride

3-(tert-butyl)-1H-pyrrole

pyrrole

tertiary butyl chloride

Refernces

• 1、 Broomfield, Lewis M.,Wright, Joseph A.,Bochmann, Manfred. "Synthesis, structures and reactivity of 2-phosphorylmethyl-1H-pyrrolato complexes of titanium, yttrium and zinc". experimental part. p. 8269 - 8279. Retrieved 2010/03/04.