1,3,7-Naphthalenetrisulfonic acid

Base Information

• Chemical Name: 1,3,7-Naphthalenetrisulfonic acid
• CAS No.: 85-49-4
• Molecular Formula: C10H8O9S3
• Molecular Weight: 368.366
• DSSTox Substance ID: DTXSID80474942
• Nikkaji Number: J170.926G
• Wikidata: Q82305123
• Mol file: 85-49-4.mol

Synonyms:1,3,7-Naphthalenetrisulfonic acid;85-49-4;SCHEMBL392126;DTXSID80474942;FEWNRIKJXAQRJJ-UHFFFAOYSA-N;naphthalene-1,3,7-trisulphonic acid

Chemical Property of 1,3,7-Naphthalenetrisulfonic acid

Chemical Property:

• PKA: -0.89±0.40(Predicted)
• PSA: 188.25000
• Density: 1.919±0.06 g/cm3(Predicted)
• LogP: 3.82230
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 367.93304535
• Heavy Atom Count: 22
• Complexity: 720

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Technology Process of 1,3,7-Naphthalenetrisulfonic acid

There total 2 articles about 1,3,7-Naphthalenetrisulfonic 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: 80.0%

naphthalene (91-20-3,71998-51-1,72931-45-4) → naphthalene-1,3,5-trisulphonic acid (6654-64-4) + naphthalene-1,3,6-trisulfonic acid (86-66-8) + naphthalene-1,3,7-trisulfonic acid (85-49-4)

Guidance literature:

With sulfuric acid; sulfur trioxide; at 65 - 150 ℃;

Reference yield:

naphthalene-2-sulfonate (120-18-3) → naphthalene-1,3,5-trisulphonic acid (6654-64-4) + naphthalene-1,3,6-trisulfonic acid (86-66-8) + naphthalene-1,3,7-trisulfonic acid (85-49-4)

Guidance literature:

With sulfuric acid; at 25 ℃; for 30h; Yields of byproduct given. Title compound not separated from byproducts;

Reference yield:

naphthalene-1,3,7-trisulfonic acid (85-49-4) + furan-2,3,5(4H)-trione pyridine (1:1) → 2-methyl-5-hydroxybenzoic acid (578-22-3)

Guidance literature:

at 260 ℃;

upstream raw materials:

naphthalene-2-sulfonate

naphthalene

Downstream raw materials:

2-methyl-5-hydroxybenzoic acid

Refernces

• 1、 -. "Device for preparing H-acid". Paragraph 0025; 0026. . Retrieved 2016/10/27.
• 2、 Wit, Peter De,Cerfontain, Hans. "On the positional reactivity order in the sulfuric acid sulfonation of the two naphthalenesulfonic acids". . p. 1453 - 1455. Retrieved 2007/10/02.