Sodium 4-isothiocyanatobenzenesulfonate

Base Information

• Chemical Name: Sodium 4-isothiocyanatobenzenesulfonate
• CAS No.: 17614-69-6
• Molecular Formula: C7H5NO3S2
• Molecular Weight: 237.235
• Hs Code.: 2930909090
• NSC Number: 523872
• Mol file: 17614-69-6.mol

Synonyms:sodium;4-isothiocyanatobenzenesulfonic acid;Sodium 4-isothiocyanatobenzenesulfonate;NSC523872;NSC-523872

Chemical Property of Sodium 4-isothiocyanatobenzenesulfonate

Chemical Property:

• Refractive Index: 1.64
• PSA: 110.03000
• Density: 1.45g/cm³
• LogP: 2.40580
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.96085465
• Heavy Atom Count: 14
• Complexity: 305

Purity/Quality:

98%min ^*data from raw suppliers

Sodium4-isothiocyanatobenzene-1-sulfonate 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 42
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N=C=S)S(=O)(=O)O.[Na+]

Technology Process of Sodium 4-isothiocyanatobenzenesulfonate

There total 1 articles about Sodium 4-isothiocyanatobenzenesulfonate 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:

thiophosgene (463-71-8) + sodium sulfanilate (515-74-2) → sodium 4-isothiocyanatobenzene-1-sulphonate (17614-69-6)

Guidance literature:

With water;

Reference yield: 46.0%

sodium 4-isothiocyanatobenzene-1-sulphonate (17614-69-6) + 2-(2-aminobutyl)-6-phenyl-3(2H)-pyridazinone (79460-62-1) → Sodium; 4-{3-[4-(6-oxo-3-phenyl-6H-pyridazin-1-yl)-butyl]-thioureido}-benzenesulfonate (85396-87-8)

Guidance literature:

In chloroform; at 80 ℃; for 2h;

DOI:10.1021/jm00357a012

Reference yield: 29.1%

C72H114N20O12 (1050299-98-3) + sodium 4-isothiocyanatobenzene-1-sulphonate (17614-69-6) → C114H138N26O30S12(6-)*6Na(1+)

Guidance literature:

In N,N-dimethyl-formamide; at 25 ℃; for 2.5h;

upstream raw materials:

thiophosgene

sodium sulfanilate

Downstream raw materials:

4-(morpholine-4-carbothioylamino)-benzenesulfonic acid

N-Cyclohexyl-N'-(4-sulfo-phenyl)-thioharnstoff

N,N-Dicyclohexyl-N'-(4-sulfo-phenyl)-thioharnstoff

Sodium; 4-{3-[4-(6-oxo-3-phenyl-6H-pyridazin-1-yl)-butyl]-thioureido}-benzenesulfonate