NSC51446

Base Information

• Chemical Name: NSC51446
• CAS No.: 6345-13-7
• Molecular Formula: C9H9 N O4 S
• Molecular Weight: 227.241
• Hs Code.: 2930909090
• Mol file: 6345-13-7.mol

Synonyms:Aceticacid, [(p-nitrobenzyl)thio]- (6CI,7CI); Acetic acid,[[(4-nitrophenyl)methyl]thio]- (9CI); 4-Nitrobenzylthioacetic acid; NSC 51446

Chemical Property of NSC51446

Chemical Property:

• Melting Point: 114 °C
• Boiling Point: 429.4°Cat760mmHg
• PKA: 3.68±0.10(Predicted)
• Flash Point: 213.5°C
• PSA: 108.42000
• Density: 1.427g/cm³
• LogP: 2.43580

Purity/Quality:

98%min ^*data from raw suppliers

[(4-Nitrobenzyl)thio]aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of NSC51446

There total 4 articles about NSC51446 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: 93.0%

mercaptoacetic acid (68-11-1) + 1-bromomethyl-4-nitro-benzene (100-11-8) → (4-nitrobenzylthio)acetic acid (6345-13-7)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; at 20 ℃; for 0.5h;

DOI:10.1016/j.bmcl.2003.10.020

Reference yield:

4-nitrobenzyl chloride (100-14-1) + mercaptoacetic acid (68-11-1) → (4-nitrobenzylthio)acetic acid (6345-13-7)

Guidance literature:

With ethanol; sodium hydrogencarbonate;

Reference yield:

trimethylsilyl trimethylsilylthioacetate + 1-bromomethyl-4-nitro-benzene (100-11-8) → (4-nitrobenzylthio)acetic acid (6345-13-7)

Guidance literature:

In N,N,N,N,N,N-hexamethylphosphoric triamide; acetonitrile;

upstream raw materials:

4-nitrobenzyl chloride

mercaptoacetic acid

1-bromomethyl-4-nitro-benzene

Downstream raw materials:

(4-amino-benzylsulfanyl)-acetic acid

4,4'-diformylazobenzene

5-(4-nitrophenyl)-3,4-dihydroxythiophene-2-carboxylic acid

<<(4-nitrophenyl)methyl>sulphonyl>acetic acid

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