2-Amino-5-thiocyanatobenzoic acid

Base Information

• Chemical Name: 2-Amino-5-thiocyanatobenzoic acid
• CAS No.: 24849-77-2
• Molecular Formula: C8H6N2O2S
• Molecular Weight: 194.21000
• DSSTox Substance ID: DTXSID50383658
• Nikkaji Number: J1.984.666K
• Wikidata: Q82175447
• Mol file: 24849-77-2.mol

Synonyms:2-amino-5-thiocyanatobenzoic acid;24849-77-2;2-amino-5-(cyanosulfanyl)benzoic acid;Benzoic acid, 2-amino-5-thiocyanato-;SCHEMBL8422402;2-Amino-5-thiocyanobenzoic acid;DTXSID50383658

Chemical Property of 2-Amino-5-thiocyanatobenzoic acid

Chemical Property:

• Melting Point: 165oC
• Boiling Point: 415.3±40.0 °C(Predicted)
• PKA: 4.43±0.10(Predicted)
• PSA: 112.41000
• Density: 1.51±0.1 g/cm3(Predicted)
• LogP: 2.12138
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.01499861
• Heavy Atom Count: 13
• Complexity: 248

Purity/Quality:

99% ^*data from raw suppliers

2-AMINO-5-THIOCYANATOBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1SC#N)C(=O)O)N

Technology Process of 2-Amino-5-thiocyanatobenzoic acid

There total 6 articles about 2-Amino-5-thiocyanatobenzoic 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: 82.0%

ammonium thiocyanate (1147550-11-5) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-amino-5-thiocyanato-benzoic acid (24849-77-2)

Guidance literature:

With acidic alumina; for 0.0583333h; regioselective reaction; Neat (no solvent); Microwave irradiation;

DOI:10.1007/bf03246227

Reference yield: 73.0%

potassium thioacyanate (333-20-0) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-amino-5-thiocyanato-benzoic acid (24849-77-2)

Guidance literature:

With (Dichloroiodo)benzene; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1081/SCC-120026343

Reference yield:

anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 2-amino-5-thiocyanato-benzoic acid (24849-77-2)

Guidance literature:

With sulfuric acid; copper(II) sulfate;

upstream raw materials:

tetrachloromethane

diethyl ether

thiocyanogen

anthranilic acid

Downstream raw materials:

5,5'-dithio-bis-(2-aminobenzoic acid)