2-(5-nitro-1H-indol-3-yl)acetonitrile

Base Information

• Chemical Name: 2-(5-nitro-1H-indol-3-yl)acetonitrile
• CAS No.: 6952-13-2
• Molecular Formula: C₁₀H₇N₃O₂
• Molecular Weight: 201.184
• NSC Number: 63021
• DSSTox Substance ID: DTXSID10289703
• Nikkaji Number: J371.045I
• Wikidata: Q72494839
• ChEMBL ID: CHEMBL1894314
• Mol file: 6952-13-2.mol

Synonyms:6952-13-2;2-(5-nitro-1H-indol-3-yl)acetonitrile;5-Nitroindole-3-acetonitrile;5-Nitro-3-indolylacetonitrile;5-Nitro-3-indolyacetonitrile;MLS002693413;NSC63021;NSC 63021;(5-Nitro-1H-indol-3-yl)acetonitrile;5-Nitro-3-indolacetonitrile;NCIOpen2_002586;SCHEMBL2536513;CHEMBL1894314;DTXSID10289703;HMS3079H18;5-Nitro-1H-indole-3-acetonitrile;MFCD04972094;NSC-63021;4-Amino-2-nitro-4-sulfodiphenylamine;AKOS011637542;(5-nitro-1H-indol-3-yl)-acetonitrile;SMR001559368;CS-0223666;FT-0636309;EN300-116210;N-3115;A836526;Z978942382

Chemical Property of 2-(5-nitro-1H-indol-3-yl)acetonitrile

Chemical Property:

• Appearance/Colour: Yellow Solid
• Vapor Pressure: 4.96E-09mmHg at 25°C
• Melting Point: 187-189 °C
• Refractive Index: 1.707
• Boiling Point: 470.7 °C at 760 mmHg
• Flash Point: 238.5 °C
• PSA: 85.40000
• Density: 1.437 g/cm³
• LogP: 2.66538
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.053826475
• Heavy Atom Count: 15
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

5-Nitro-3-indolylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)CC#N
• Uses: 5-Nitro-3-indolylacetonitrile (cas# 6952-13-2) is a compound useful in organic synthesis.

Technology Process of 2-(5-nitro-1H-indol-3-yl)acetonitrile

There total 6 articles about 2-(5-nitro-1H-indol-3-yl)acetonitrile 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: 73.0%

potassium cyanide + formaldehyd (50-00-0,30525-89-4,61233-19-0) + 5-nitroindole (6146-52-7) → <5-Nitro-indolyl-(3)>-acetonitril (6952-13-2)

Guidance literature:

formaldehyd; 5-nitroindole; With acetic acid; dimethyl amine; In water; at 55 ℃; for 1.5h;

potassium cyanide; With methyl iodide; In ethanol; water; at 20 ℃; for 18h;

Reference yield: 51.0%

potassium cyanide + N,N-dimethyl-5-nitro-1H-indole-3-methanamine (3414-64-0) → <5-Nitro-indolyl-(3)>-acetonitril (6952-13-2)

Guidance literature:

With methyl iodide; In ethanol; water; at 20 ℃; for 16h;

DOI:10.1016/j.ejmech.2018.07.011

Reference yield:

5-nitroindole (6146-52-7) → <5-Nitro-indolyl-(3)>-acetonitril (6952-13-2)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid / water / 16 h / 0 - 20 °C

2: methyl iodide / ethanol; water / 16 h / 20 °C

With acetic acid; methyl iodide; In ethanol; water; 1: |Mannich Aminomethylation;

DOI:10.1016/j.ejmech.2018.07.011

upstream raw materials:

sodium cyanide

trimethyl-(5-nitro-indol-3-ylmethyl)-ammonium; iodide

methanol

N,N-dimethyl-5-nitro-1H-indole-3-methanamine

Downstream raw materials:

2-(5-nitro-1 H-indol-3-yl)acetic acid

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