4-Nitrobenzenesulfonic acid

Base Information

• Chemical Name: 4-Nitrobenzenesulfonic acid
• CAS No.: 138-42-1
• Molecular Formula: C6H5NO5S
• Molecular Weight: 203.175
• Hs Code.: 29049090
• European Community (EC) Number: 205-329-5
• NSC Number: 5376
• UNII: F26NQB9BJE
• DSSTox Substance ID: DTXSID3059682
• Nikkaji Number: J184.411C,J343.205J
• Wikidata: Q72494316
• Mol file: 138-42-1.mol

Synonyms:4-nitrobenzenesulfonate;4-nitrobenzenesulfonate potassium salt;p-NBS;para-nitrobenzenesulfonate

Chemical Property of 4-Nitrobenzenesulfonic acid

Chemical Property:

• Appearance/Colour: beige to yellow-orange crystalline powder
• Melting Point: 105-112 °C
• Refractive Index: 1.5380 (estimate)
• PKA: -1.38±0.50(Predicted)
• PSA: 108.57000
• Density: 1.637 g/cm³
• LogP: 2.44550
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly, Sonicated), Water (Slightly)
• Water Solubility.: 476g/L(100.5 oC)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 202.98884343
• Heavy Atom Count: 13
• Complexity: 279

Purity/Quality:

99% ^*data from raw suppliers

4-Nitrobenzenesulfonic Acid Hydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, C
• Hazard Codes: Xi,C
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrobenzesulfonic Acids
• Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
• Uses: 4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.

Technology Process of 4-Nitrobenzenesulfonic acid

There total 125 articles about 4-Nitrobenzenesulfonic 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:

hydrogenchloride (7647-01-0,15364-23-5) + (4-nitro-benzenesulfonyl)-(4-nitro-phenyl)-diazene (69924-82-9) → p-nitrobenzenesulfonic acid (138-42-1) + p-nitrophenyl p-nitrobenzenethiosulfonate (1041-15-2) + 4-chlorobenzonitrile (100-00-5)

Guidance literature:

at 100 ℃;

Reference yield:

p-Nitrophenyl p-nitrobenzenesulphonate (30362-87-9) + 4-chlorobenzylamine (104-86-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + p-nitrobenzenesulfonic acid (138-42-1) + N-(4-chlorobenzyl)-4-nitroaniline + N-[(4-chlorophenyl)methyl]-4-nitro-benzenesulfonamide

Guidance literature:

In acetonitrile; at 65 ℃; Kinetics;

DOI:10.1021/jo0161835

Reference yield:

p-Nitrophenyl p-nitrobenzenesulphonate (30362-87-9) + 4-methoxy-benzylamine (2393-23-9) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + p-nitrobenzenesulfonic acid (138-42-1) + N-[(4-methoxyphenyl)methyl]-4-nitro-benzenesulfonamide (171414-17-8) + N-[(4-methoxyphenyl)methyl]-4-nitroaniline

Guidance literature:

In acetonitrile; at 65 ℃; Kinetics;

DOI:10.1021/jo0161835

upstream raw materials:

di(p-nitrophenyl) disulfide

nitrobenzene

benzenesulfonic acid

4-aminobenzene sulfonic acid

Downstream raw materials:

4-nitro-benzenesulfonic acid-(4-bromo-phenacyl ester)

3-aminobenzenesulfonic acid

4-aminobenzene sulfonic acid

4,4'-hydrazo-bis-benzenesulfonic acid