1-(Prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde

Base Information

• Chemical Name: 1-(Prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde
• CAS No.: 104501-02-2
• Molecular Formula: C8H7 N O
• Molecular Weight: 133.15
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20590857
• Nikkaji Number: J3.144.038F
• Wikidata: Q82484477
• Mol file: 104501-02-2.mol

Synonyms:104501-02-2;1-(Prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde;1-(2-PROPYN-1-YL)-1H-PYRROLE-2-CARBALDEHYDE;1-prop-2-ynylpyrrole-2-carbaldehyde;1H-Pyrrole-2-carboxaldehyde,1-(2-propynyl)-(9CI);SCHEMBL10428460;DTXSID20590857;N-propargyl-pyrrole-2-carbaldehyde;MFCD11695061;AKOS000112056;AT16215;SB62175;BS-37030;DB-279817;CS-0076489;EN300-255437;1H-Pyrrole-2-carboxaldehyde, 1-(2-propynyl)-;1-(PROP-2-YN-1-YL)PYRROLE-2-CARBALDEHYDE;F2167-4307;Z1201625740

Chemical Property of 1-(Prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde

Chemical Property:

• Boiling Point: 234.6±20.0 °C(Predicted)
• PKA: -8.38±0.70(Predicted)
• PSA: 22.00000
• Density: 0.95±0.1 g/cm3(Predicted)
• LogP: 0.93380
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 133.052763847
• Heavy Atom Count: 10
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

1-(2-Propyn-1-yl)-1H-pyrrole-2-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCN1C=CC=C1C=O

Technology Process of 1-(Prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde

There total 2 articles about 1-(Prop-2-yn-1-yl)-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: 95.0%

2-pyrrole aldehyde (1003-29-8,254729-95-8) + propargyl bromide (106-96-7) → 1-(prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde (104501-02-2)

Guidance literature:

2-pyrrole aldehyde; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.25h; Inert atmosphere;

propargyl bromide; In N,N-dimethyl-formamide; at 0 ℃; for 4h; Inert atmosphere;

DOI:10.1039/d1ob01839f

Reference yield:

2-pyrrole aldehyde (1003-29-8,254729-95-8) → 1-(prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde (104501-02-2)

Guidance literature:

2-pyrrole aldehyde; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃;

3-haloprop-1-yne; In N,N-dimethyl-formamide; at 0 ℃;

DOI:10.3987/COM-12-S(N)55

Reference yield: 95.0%

4-toluenesulfonyl azide (941-55-9) + diethylamine (109-89-7) + 1-(prop-2-yn-1-yl)-1H-pyrrole-2-carbaldehyde (104501-02-2) → N,N-diethyl-3-(2-formyl-1H-pyrrol-1-yl)-N′-tosylpropanimidamide

Guidance literature:

With copper iodide/Fe₃O₄ on chitosan-ortho-vanillin schiff base nanocatalyst; In N,N-dimethyl-formamide; at 20 ℃; for 0.0166667h; Catalytic behavior;

DOI:10.1016/j.reactfunctpolym.2022.105172

upstream raw materials:

2-pyrrole aldehyde

propargyl bromide

Downstream raw materials:

(E)-3-(1-prop-2-ynyl-pyrrol-2-yl)-1-phenylprop-2-en-1-one