1-(4-Chlorophenyl)-1H-pyrrole

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-1H-pyrrole
• CAS No.: 5044-38-2
• Molecular Formula: C10H8 Cl N
• Molecular Weight: 177.633
• Hs Code.: 2933990090
• European Community (EC) Number: 624-742-5
• NSC Number: 116796
• DSSTox Substance ID: DTXSID50198481
• Nikkaji Number: J102.592I
• Wikidata: Q83071249
• Mol file: 5044-38-2.mol

Synonyms:1-(4-Chlorophenyl)-1H-pyrrole;1-(4-Chlorophenyl)pyrrole;5044-38-2;Pyrrole, 1-(p-chlorophenyl)-;1H-Pyrrole, 1-(4-chlorophenyl)-;NB-178;NSC116796;MFCD00047067;NSC 116796;Maybridge1_002870;ChemDiv2_003440;N-(4-Chlorophenyl)pyrrole;DivK1c_001622;SCHEMBL196307;HMS549K10;DTXSID50198481;LTOQUFIOYDCJFJ-UHFFFAOYSA-N;HMS1378M08;AMY25692;1-(4-Chlorophenyl)-1H-pyrrole #;BBL022266;GEO-00783;STK197118;AKOS000285797;NSC-116796;SB62398;CDS1_000582;1-(4-Chlorophenyl)-1H-pyrrole, 97%;CS-0192160;EU-0032749;FT-0605682;E89361;A871551;J-660070;W-200393;InChI=1/C10H8ClN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8

Chemical Property of 1-(4-Chlorophenyl)-1H-pyrrole

Chemical Property:

• Appearance/Colour: yellowish crystalline powder
• Vapor Pressure: 0.0157mmHg at 25°C
• Melting Point: 88-91 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 200-203 °C (95.2627 mmHg)
• PKA: -5.87±0.70(Predicted)
• Flash Point: 113.8°C
• PSA: 4.93000
• Density: 1.13g/cm³
• LogP: 3.13070
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 177.0345270
• Heavy Atom Count: 12
• Complexity: 135

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(4-Chlorophenyl)-1H-pyrrole ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Pyrroles
• Canonical SMILES: C1=CN(C=C1)C2=CC=C(C=C2)Cl

Technology Process of 1-(4-Chlorophenyl)-1H-pyrrole

There total 22 articles about 1-(4-Chlorophenyl)-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: 98.0%

N,N-diallyl-4-chlorobenzenamine (30438-94-9) → 1-(4-chlorophenyl)-1H-pyrrole (5044-38-2)

Guidance literature:

With Grubbs catalyst first generation; In dichloromethane; at 100 ℃; for 0.166667h; microwave irradiation;

DOI:10.1016/j.tetlet.2006.03.164

Reference yield: 97.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 4-chloro-aniline (106-47-8) → 1-(4-chlorophenyl)-1H-pyrrole (5044-38-2)

Guidance literature:

With squaric acid; In water; at 60 ℃; Green chemistry;

DOI:10.1007/s00706-012-0841-2

Reference yield: 95.0%

pyrrole (109-97-7,30604-81-0) + 1-Chloro-4-iodobenzene (637-87-6) → 1-(4-chlorophenyl)-1H-pyrrole (5044-38-2)

Guidance literature:

With copper(l) iodide; N-hydroxyphthalimide; sodium methylate; In dimethyl sulfoxide; at 90 ℃; for 12h;

DOI:10.1021/jo7015983

upstream raw materials:

meso-galactaric acid

4-chloro-aniline

furan

1-azido-4-chlorobenzene

Downstream raw materials:

2-(4-chlorophenyl)-1H-pyrrole

1-(4-(1H-pyrrol-1-yl)phenyl)-5-phenylpentan-3-one

1-(4-(furan-2-yl)phenyl)-1H-pyrrole

4-(4-(1H-pyrrol-1-yl)phenyl)butyl benzoate

Refernces

• 1、 Ding, Ting-Hui,Qu, Jian-Ping,Kang, Yan-Biao. "Visible-Light-Induced, Base-Promoted Transition-Metal-Free Dehalogenation of Aryl Fluorides, Chlorides, Bromides, and Iodides". supporting information. p. 3084 - 3088. Retrieved 2020/04/10.
• 2、 Wani, Rucha R.,Chaudhari, Hemchandra K.,Takale, Balaram S.. "Solvent Free Synthesis of N-Substituted Pyrroles Catalyzed by Calcium Nitrate". supporting information. p. 1337 - 1340. Retrieved 2019/02/05.