({3-Nitrophenyl}sulfanyl)acetic acid

Base Information

• Chemical Name: ({3-Nitrophenyl}sulfanyl)acetic acid
• CAS No.: 3996-40-5
• Molecular Formula: C₈H₇NO₄S
• Molecular Weight: 213.214
• DSSTox Substance ID: DTXSID00901346
• Nikkaji Number: J1.158.059I
• Mol file: 3996-40-5.mol

Synonyms:({3-nitrophenyl}sulfanyl)acetic acid;2-(3-nitrophenyl)sulfanylacetic acid;NoName_450;AE-562/12222878;SCHEMBL11602488;2-(m-Nitrophenylthio)acetic acid;DTXSID00901346

Chemical Property of ({3-Nitrophenyl}sulfanyl)acetic acid

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 213.00957888
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)SCC(=O)O)[N+](=O)[O-]

Technology Process of ({3-Nitrophenyl}sulfanyl)acetic acid

There total 6 articles about ({3-Nitrophenyl}sulfanyl)acetic 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:

3-nitrothiophenol (3814-18-4) + chloroacetic acid (79-11-8) → (3-nitro-phenylsulfanyl)-acetic acid (3996-40-5)

Guidance literature:

With hydroxide; In water;

DOI:10.1021/jo01019a043

Reference yield:

3-nitro-aniline (99-09-2) → (3-nitro-phenylsulfanyl)-acetic acid (3996-40-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaNO₂, HCl, H₂O

2: HCl, H₂O / Ambient temperature

With hydrogenchloride; water; sodium nitrite;

DOI:10.1080/00304949809355295

Reference yield:

bis(3-nitrophenyl) disulfide (537-91-7) → (3-nitro-phenylsulfanyl)-acetic acid (3996-40-5)

Guidance literature:

With sodium sulfide; sodium hydroxide; Erwaermen des mit Chloressigsaeure und wss. Na₂CO₃-Loesung versetzten Reaktionsgemisches auf dem Dampfbad;

upstream raw materials:

bis(3-nitrophenyl) disulfide

3-nitrothiophenol

chloroacetic acid

mercaptoacetic acid

Downstream raw materials:

(3-amino-phenylsulfanyl)-acetic acid

3-nitrothiophenol

Glyoxilic acid

3-Nitrophenylsulfonylessigsaeure