(4-Pyrrol-1-yl-phenyl)-acetic acid

Base Information

• Chemical Name: (4-Pyrrol-1-yl-phenyl)-acetic acid
• CAS No.: 22048-71-1
• Molecular Formula: C12H11 N O2
• Molecular Weight: 201.2212
• Hs Code.: 2933990090
• European Community (EC) Number: 862-824-4
• DSSTox Substance ID: DTXSID30176525
• Wikidata: Q83046848
• ChEMBL ID: CHEMBL258756
• Mol file: 22048-71-1.mol

Synonyms:22048-71-1;[4-(1H-pyrrol-1-yl)phenyl]acetic acid;(4-Pyrrol-1-yl-phenyl)-acetic acid;2-(4-pyrrol-1-ylphenyl)acetic acid;2-(4-(1H-pyrrol-1-yl)phenyl)acetic acid;Benzeneacetic acid, 4-(1H-pyrrol-1-yl)-;4-(1-Pyrryl)phenylacetic acid;BRN 1620223;MLS000716817;2-[4-(1H-pyrrol-1-yl)phenyl]acetic acid;ACETIC ACID, (p-(1-PYRROLYL)PHENYL)-;N-(4-Carboxymethene)phenylpyrrole;(p-(1-Pyrrolyl)phenyl)acetic acid;SMR000278334;Acido 4-(1-pirril)fenilacetco [Italian];Oprea1_211914;cid_30923;Acido 4-(1-pirril)fenilacetco;CHEMBL258756;SCHEMBL6790414;BDBM79498;DTXSID30176525;HMS1700N11;HMS2630L03;MFCD01672789;STK662061;2-[4-(1-pyrrolyl)phenyl]acetic acid;AKOS000101935;2-(4-pyrrol-1-ylphenyl)ethanoic acid;SB62214;NCGC00242368-02;TS-02859;2-(4-(1H-pyrrol-1-yl)phenyl)aceticacid;CS-0197030;MLS000716817-02;EN300-36052;VU0292079-2;VU0292079-3;D94926;5-20-05-00025 (Beilstein Handbook Reference);Z111572964

Chemical Property of (4-Pyrrol-1-yl-phenyl)-acetic acid

Chemical Property:

• Vapor Pressure: 3.24E-06mmHg at 25°C
• Boiling Point: 372.7°Cat760mmHg
• Flash Point: 179.2°C
• PSA: 42.23000
• Density: 1.15g/cm³
• LogP: 2.10440
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.078978594
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

99%, ^*data from raw suppliers

[4-(1H-pyrrol-1-yl)phenyl]aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)C2=CC=C(C=C2)CC(=O)O

Technology Process of (4-Pyrrol-1-yl-phenyl)-acetic acid

There total 3 articles about (4-Pyrrol-1-yl-phenyl)-acetic acid 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: 77.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + 4-aminophenylacetic acid (1197-55-3) → N-(4-carboxymethenephenyl)pyrrole (22048-71-1)

Guidance literature:

With acetic acid; at 150 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1021/jm800869t

Reference yield:

1-(4-methylphenyl)-1H-pyrrole (827-60-1) + carbon dioxide (124-38-9,18923-20-1) → N-(4-carboxymethenephenyl)pyrrole (22048-71-1)

Guidance literature:

1-(4-methylphenyl)-1H-pyrrole; With potassium tert-butylate; lithium diisopropyl amide; In tetrahydrofuran; at -75 ℃; for 3h;

carbon dioxide; In tetrahydrofuran; at -75 ℃;

Reference yield:

→ N-(4-carboxymethenephenyl)pyrrole (22048-71-1)

Guidance literature:

entspr. Anilin, 2,5-Dimethoxytetrahydrofuran;

upstream raw materials:

1-(4-methylphenyl)-1H-pyrrole

carbon dioxide

cis,trans-2,5-dimethoxytetrahydrofuran

4-aminophenylacetic acid

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