4-(Cyclohexylamino)-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-(Cyclohexylamino)-3-nitrobenzoic acid
• CAS No.: 333340-82-2
• Molecular Formula: C13H16N2O4
• Molecular Weight: 264.281
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID30389456
• Wikidata: Q82185256
• Mol file: 333340-82-2.mol

Synonyms:4-(cyclohexylamino)-3-nitrobenzoic acid;333340-82-2;4-Cyclohexylamino-3-nitro-benzoic acid;Benzoic acid, 4-(cyclohexylamino)-3-nitro-;Oprea1_381920;SCHEMBL2030586;DTXSID30389456;MFCD01156576;STL356762;AKOS000215618;AKOS015965523;4-(cyclohexylamino)-3-nitrobenzoicacid;WAY-304680;LS-06151;CS-0318070;FT-0681538;SR-01000361498;SR-01000361498-1

Chemical Property of 4-(Cyclohexylamino)-3-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 2.73E-09mmHg at 25°C
• Boiling Point: 460.9oC at 760 mmHg
• Flash Point: 232.5oC
• PSA: 95.15000
• Density: 1.349g/cm3
• LogP: 3.63380
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 264.11100700
• Heavy Atom Count: 19
• Complexity: 336

Purity/Quality:

97% ^*data from raw suppliers

4-(Cyclohexylamino)-3-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Technology Process of 4-(Cyclohexylamino)-3-nitrobenzoic acid

There total 5 articles about 4-(Cyclohexylamino)-3-nitrobenzoic 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: 87.0%

cyclohexylamine (108-91-8,157973-60-9) + 4-chloro-3-nitrobenzoate (96-99-1) → 4-(cyclohexylamino)-3-nitrobenzoic acid (333340-82-2)

Guidance literature:

With D-myo-inositol; copper; caesium carbonate; In water; at 100 ℃;

DOI:10.1016/j.tetlet.2019.06.033

Reference yield:

3-nitro-4-fluorobenzoic acid (453-71-4) + cyclohexylamine (108-91-8,157973-60-9) → 4-(cyclohexylamino)-3-nitrobenzoic acid (333340-82-2)

Guidance literature:

With sodium hydrogencarbonate; at 150 ℃; for 0.333333h; microwave irradiation;

DOI:10.1021/jm051099t

Reference yield:

cyclohexylamine (108-91-8,157973-60-9) → 4-(cyclohexylamino)-3-nitrobenzoic acid (333340-82-2)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate

2: sodium hydroxide / water; methanol

With potassium carbonate; sodium hydroxide; In methanol; water;

upstream raw materials:

3-nitro-4-fluorobenzoic acid

cyclohexylamine

4-chloro-3-nitrobenzoate

ethyl 4-chloro-3-nitrobenzoate

Downstream raw materials:

1-cyclohexyl-1H-benzotriazole-5-carboxylic acid

3-amino-4-(cyclohexylamino)benzoic acid

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