2-(Methanesulfonylamino)benzonitrile

Base Information

• Chemical Name: 2-(Methanesulfonylamino)benzonitrile
• CAS No.: 50790-29-9
• Molecular Formula: C8H8N2O2S
• Molecular Weight: 196.23
• Hs Code.: 2935009090
• NSC Number: 73084
• DSSTox Substance ID: DTXSID00965024
• Nikkaji Number: J2.516.053C
• Wikidata: Q82947186
• Mol file: 50790-29-9.mol

Synonyms:50790-29-9;2-(METHANESULFONYLAMINO)BENZONITRILE;n-(2-cyanophenyl)methanesulfonamide;MFCD00590384;NSC73084;2-(Mesylamino)benzonitrile;NCIOpen2_000640;SCHEMBL1291534;DTXSID00965024;AC6259;NSC-73084;STL260759;AKOS000176447;BS-28863;SY003544;FT-0762774;EN300-31187;2-(Methanesulfonylamino)benzonitrile, AldrichCPR;AB00017724-01;A871456;Z45696615

Chemical Property of 2-(Methanesulfonylamino)benzonitrile

Chemical Property:

• Vapor Pressure: 1.5E-05mmHg at 25°C
• Melting Point: 166 °C(Solv: water (7732-18-5); methanol (67-56-1))
• Refractive Index: 1.587
• Boiling Point: 366.1 °C at 760 mmHg
• PKA: 7.14±0.10(Predicted)
• Flash Point: 175.2 °C
• PSA: 78.34000
• Density: 1.36 g/cm³
• LogP: 2.08358
• Storage Temp.: 2-8°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.03064868
• Heavy Atom Count: 13
• Complexity: 309

Purity/Quality:

98%min ^*data from raw suppliers

2-(Methanesulfonylamino)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)NC1=CC=CC=C1C#N

Technology Process of 2-(Methanesulfonylamino)benzonitrile

There total 7 articles about 2-(Methanesulfonylamino)benzonitrile 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: 92.0%

2-benzonitrile (235100-91-1) → 2-benzonitrile (50790-29-9)

Guidance literature:

2-benzonitrile; With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In tetrahydrofuran; water; at 25 ℃; for 20h;

With hydrogenchloride; In tetrahydrofuran; water;

Reference yield: 83.0%

methanesulfonyl chloride (124-63-0) + anthranilic acid nitrile (1885-29-6) → 2-benzonitrile (50790-29-9) + 2-benzonitrile (235100-91-1)

Guidance literature:

With pyridine; for 48h; Ambient temperature;

DOI:10.1248/cpb.47.809

Reference yield: 79.0%

methanesulfonyl chloride (124-63-0) + anthranilic acid nitrile (1885-29-6) → 2-benzonitrile (50790-29-9)

Guidance literature:

β‐cyclodextrin; In water; acetone; at 20 ℃; for 0.916667h;

DOI:10.1002/adsc.200600652

upstream raw materials:

methanesulfonyl chloride

anthranilic acid nitrile

2-benzonitrile

methanesulfonamide

Downstream raw materials:

N-(2-aminomethyl-phenyl)-methanesulfonamide acetate

N-ethynyl-N-phenyl-methanesulfonamide

Refernces

• 1、 Kloeckner, Ulrich,Nachtsheim, Boris J.. "Mild hypervalent iodine mediated oxidative nitration of N-aryl sulfonamides". supporting information. p. 10485 - 10487. Retrieved 2014/09/29.
• 2、 -. "SULFONYL AMIDE DERIVATIVES FOR THE TREATMENT OF ABNORMAL CELL GROWTH". Page/Page column 38. . Retrieved 2009/04/24.