4-(Isopropylamino)-3-nitrobenzonitrile

Base Information

• Chemical Name: 4-(Isopropylamino)-3-nitrobenzonitrile
• CAS No.: 355022-17-2
• Molecular Formula: C10H11N3O2
• Molecular Weight: 205.216
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40383248
• Mol file: 355022-17-2.mol

Synonyms:4-(isopropylamino)-3-nitrobenzonitrile;355022-17-2;3-nitro-4-(propan-2-ylamino)benzonitrile;Oprea1_074676;DTXSID40383248;4-Isopropylamino-3-nitrobenzonitrile;MFCD01570606;AKOS008970330;AKOS015965389;4-(isopropylamino)-3-nitro-benzonitrile;BS-25132;3-nitro-4-[(propan-2-yl)amino]benzonitrile;CS-0154190;FT-0616794;D80697;EN300-167471;A822839

Chemical Property of 4-(Isopropylamino)-3-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 5.4E-05mmHg at 25°C
• Melting Point: 113oC
• Boiling Point: 347.4oC at 760 mmHg
• Flash Point: 163.9oC
• PSA: 81.64000
• Density: 1.21g/cm3
• LogP: 2.88298
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.085126602
• Heavy Atom Count: 15
• Complexity: 276

Purity/Quality:

97% ^*data from raw suppliers

4-(Isopropylamino)-3-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Safety Statements: S36/37:Wear suitable protective clothing and gloves.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NC1=C(C=C(C=C1)C#N)[N+](=O)[O-]

Technology Process of 4-(Isopropylamino)-3-nitrobenzonitrile

There total 2 articles about 4-(Isopropylamino)-3-nitrobenzonitrile 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: 100.0%

4-fluoro-3-nitrobenzonitrile (1009-35-4) + isopropylamine (75-31-0) → 4-(isopropylamino)-3-nitrobenzonitrile (355022-17-2)

Guidance literature:

In acetonitrile; at 120 ℃; for 1.58333h; Cooling with ice;

Reference yield: 94.0%

4-chloro-3-nitrobenzonitrile (939-80-0) + isopropylamine (75-31-0) → 4-(isopropylamino)-3-nitrobenzonitrile (355022-17-2)

Guidance literature:

In N,N-dimethyl-formamide; at 35 ℃; for 1h;

DOI:10.1002/1521-4184(200105)334:5<148::AID-ARDP148>3.0.CO;2-S

Reference yield: 95.0%

4-(isopropylamino)-3-nitrobenzonitrile (355022-17-2) → 4-(isopropylamino)-3-aminobenzonitrile (355022-20-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; under 2068.59 Torr;

DOI:10.1002/1521-4184(200105)334:5<148::AID-ARDP148>3.0.CO;2-S

upstream raw materials:

4-chloro-3-nitrobenzonitrile

isopropylamine

4-fluoro-3-nitrobenzonitrile

Downstream raw materials:

4-(isopropylamino)-3-aminobenzonitrile

2-(4-fluoro-phenyl)-1-isopropyl-1H-benzoimidazole-5-carbonitrile

4-(5-cyano-1-isopropyl-1H-benzoimidazol-2-yl)-benzoic acid