2-((Carboxymethyl)thio)-5-nitrobenzoic acid

Base Information

• Chemical Name: 2-((Carboxymethyl)thio)-5-nitrobenzoic acid
• CAS No.: 26759-50-2
• Molecular Formula: C9H7 N O6 S
• Molecular Weight: 257.224
• Hs Code.: 2930909090
• European Community (EC) Number: 247-970-3
• DSSTox Substance ID: DTXSID20181269
• Nikkaji Number: J249.034J
• Wikidata: Q83051877
• Mol file: 26759-50-2.mol

Synonyms:2-((Carboxymethyl)thio)-5-nitrobenzoic acid;26759-50-2;2-[(carboxymethyl)thio]-5-nitrobenzoic acid;EINECS 247-970-3;C9H7NO6S;SCHEMBL11794829;DTXSID20181269;C9-H7-N-O6-S;2-carboxymethylthio-5-nitro-benzoic acid;2-carboxymethylsulfanyl-5-nitro-benzoic acid;2-[(carboxymethyl)sulfanyl]-5-nitrobenzoic acid;benzoic acid, 2-[(carboxymethyl)thio]-5-nitro-

Chemical Property of 2-((Carboxymethyl)thio)-5-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 6.1E-11mmHg at 25°C
• Boiling Point: 503.1°Cat760mmHg
• Flash Point: 258°C
• PSA: 145.72000
• Density: 1.66g/cm³
• LogP: 1.99290
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 256.99940812
• Heavy Atom Count: 17
• Complexity: 328

Purity/Quality:

99% ^*data from raw suppliers

2-CARBOXYMETHYLSULFANYL-5-NITRO-BENZOIC 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=C1[N+](=O)[O-])C(=O)O)SCC(=O)O

Technology Process of 2-((Carboxymethyl)thio)-5-nitrobenzoic acid

There total 3 articles about 2-((Carboxymethyl)thio)-5-nitrobenzoic 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: 86.0%

2-Thioglycolic acid (113796-75-1) + 2-chloro-5-nitrobenzoic acid (2516-96-3) → 2-carboxymethylsulfanyl-5-nitro-benzoic acid (26759-50-2)

Guidance literature:

With hydrogenchloride; sodium hydrogencarbonate; In 2-ethoxy-ethanol; water;

Reference yield:

2-chloro-5-nitrobenzoic acid (2516-96-3) + mercaptoacetic acid (68-11-1) → 2-carboxymethylsulfanyl-5-nitro-benzoic acid (26759-50-2)

Guidance literature:

With sodium hydrogencarbonate;

Reference yield:

→ 2-carboxymethylsulfanyl-5-nitro-benzoic acid (26759-50-2)

Guidance literature:

Thioglykols., 2-Chlor-5-nitro-benzoesaeure;

upstream raw materials:

2-chloro-5-nitrobenzoic acid

mercaptoacetic acid

2-Thioglycolic acid

Downstream raw materials:

5-amino-2-carboxymethylsulfanyl-benzoic acid

Refernces