4-Formylbenzenesulfonic acid

Base Information

• Chemical Name: 4-Formylbenzenesulfonic acid
• CAS No.: 5363-54-2
• Molecular Formula: C7H6 O4 S
• Molecular Weight: 186.188
• Hs Code.: 2913000090
• European Community (EC) Number: 226-349-0
• UNII: 9I21R96066
• DSSTox Substance ID: DTXSID60968399
• Nikkaji Number: J28.740G
• Wikidata: Q27102951
• Metabolomics Workbench ID: 51209
• Mol file: 5363-54-2.mol

Synonyms:4-formylbenzenesulfonic acid;5363-54-2;p-Formylbenzenesulphonic acid;4-Sulfobenzaldehyde;Benzenesulfonic acid, 4-formyl-;4-Formylbenzene-1-sulfonic acid;UNII-9I21R96066;EINECS 226-349-0;MFCD22570289;9I21R96066;benzaldehyde-4-sulfonic acid;4-formylbenzenesulfonicacid;SCHEMBL226161;CHEBI:18256;DTXSID60968399;P-FORMYLBENZENESULFONIC ACID;BENZENESULFONIC ACID, P-FORMYL-;AS-41002;SY128545;CS-0105383;C06679;EN300-1456888;A923361;Q27102951

Chemical Property of 4-Formylbenzenesulfonic acid

Chemical Property:

• Melting Point: 121.5-123.0 °C
• Boiling Point: °Cat760mmHg
• PKA: -1.02±0.50(Predicted)
• Flash Point: °C
• PSA: 79.82000
• Density: 1.503g/cm³
• LogP: 1.82660
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 185.99867984
• Heavy Atom Count: 12
• Complexity: 243

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-FormylbenzenesulfonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=O)S(=O)(=O)O
• Uses: 4-Formylbenzenesulfonic Acid is used in preparation method for 3-Phenyl-L-serine derivatives.

Technology Process of 4-Formylbenzenesulfonic acid

There total 7 articles about 4-Formylbenzenesulfonic 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:

sodium 4-styrenesulfonate (2695-37-6) → 4-(1,2-dihydroxyethyl)-benzenesulfonic acid (266000-26-4) + benzaldehyde-4-sulfonic acid (5363-54-2)

Guidance literature:

With ammonium cerium (IV) nitrate; sodium trimethylsilylpropionate-d4; C₁₈H₂₂N₄O₂Ru⁽²⁺⁾*2F₆P^(1-); water; at 20 ℃; for 0.5h;

DOI:10.1002/anie.200801170

Reference yield:

toluene-4-sulfonic acid (104-15-4) → benzaldehyde-4-sulfonic acid (5363-54-2) + 4-hydroxymethylphenylsulfonic acid (122855-96-3)

Guidance literature:

With sodium hexachloroplatinate; Cl₄Pt*2Na⁽¹⁺⁾; In water; at 80 - 120 ℃; for 6h; Product distribution; Thermodynamic data; ΔH(excit.), ΔS(excit.); oxidation of ethyl analogue;

DOI:10.1021/ja00170a031

Reference yield:

formic acid (64-18-6) + 4-sulphobenzoic acid (636-78-2,97993-77-6) → benzaldehyde-4-sulfonic acid (5363-54-2)

Guidance literature:

With water; titanium(IV) oxide; at 260 ℃;

DOI:10.1039/jr9430000084

upstream raw materials:

formic acid

4-sulphobenzoic acid

toluene-4-sulfonic acid

(4-(chlorosulfonyl)phenyl)methylene diacetate

Downstream raw materials:

benzoic acid

4-hydroxy-benzoic acid

5,10,15,20-tetrakis(4-sulfonatophenyl)porphyrin

Refernces

• 1、 Labinger, Jay A.,Herring, Andrew M.,Bercaw, John E.. "Selective hydroxylation of methyl groups by platinum salts in aqueous medium. Direct conversion of ethanol to ethylene glycol". . p. 5628 - 5629. Retrieved 2007/10/02.