3-Methyl-5-nitroaniline

Base Information

• Chemical Name: 3-Methyl-5-nitroaniline
• CAS No.: 618-61-1
• Molecular Formula: C7H8N2O2
• Molecular Weight: 152.153
• Hs Code.: 2921430090
• DSSTox Substance ID: DTXSID30393710
• Nikkaji Number: J95.092K
• Wikidata: Q72493378
• Mol file: 618-61-1.mol

Synonyms:3-methyl-5-nitroaniline;618-61-1;3-Methyl-5-nitro aniline;MFCD00082655;Benzenamine, 3-methyl-5-nitro-;3-AMINO-5-NITROTOLUENE;5-Nitro-m-toluidine;3-nitro-5-methylaniline;SCHEMBL1396;3-methyl-5-nitrobenzenamine;DTXSID30393710;DZIJEXQVMORGQX-UHFFFAOYSA-N;CL8434;AKOS006239052;AM82817;CS-W006259;GS-4366;SB76202;AC-28476;SY021492;A8565;FT-0650616;EN300-64481;J-512872

Chemical Property of 3-Methyl-5-nitroaniline

Chemical Property:

• Vapor Pressure: 0.00025mmHg at 25°C
• Melting Point: 98 °C
• Refractive Index: 1.615
• Boiling Point: 324.2 °C at 760 mmHg
• PKA: 2.65±0.10(Predicted)
• Flash Point: 149.8 °C
• PSA: 71.84000
• Density: 1.269g/cm³
• LogP: 2.58980
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.058577502
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-5-nitroaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)[N+](=O)[O-])N
• Uses: 3-Methyl-5-nitroaniline is used in the synthesis of potent BMX inhibitors responsible for hampering ATP catalysis.

Technology Process of 3-Methyl-5-nitroaniline

There total 11 articles about 3-Methyl-5-nitroaniline 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:

3,5-dinitrotoluene (618-85-9) → 3-methyl-5-nitro-aniline (618-61-1)

Guidance literature:

With ammonium sulfide;

Reference yield:

4-methyl-2,6-dinitroaniline (6393-42-6) → 3-methyl-5-nitro-aniline (618-61-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Diazotization_.Behandlung der Diazoniumsalz-Loesung mit Aethanol und Cu₂O bei 55grad

2: ethanolic ammonium sulfide

With ammonium sulfide;

DOI:10.1039/jr9340000901

Reference yield:

1-ethoxy-4-methylbenzene (622-60-6) → 3-methyl-5-nitro-aniline (618-61-1)

Guidance literature:

Multi-step reaction with 4 steps

1: nitric acid

2: alcohol; ammonia / 80 - 100 °C

3: bei der Entamidierung

4: alcoholic ammonium sulfide

With ammonium sulfide; ethanol; ammonia; nitric acid;

upstream raw materials:

3,5-dinitrotoluene

4-methyl-2,6-dinitroaniline

1-ethoxy-4-methylbenzene

2-ethoxytoluene

Downstream raw materials:

3-chloro-5-nitrotoluene

3-methyl-5-nitrophenol

(3-methyl-5-nitro-phenyl)-arsonic acid

2,4,6-tribromo-3-methyl-5-nitro-aniline