5-(Methylthio)-2-nitrobenzoic acid

Base Information

• Chemical Name: 5-(Methylthio)-2-nitrobenzoic acid
• CAS No.: 68701-32-6
• Molecular Formula: C8H7NO4S
• Molecular Weight: 213.214
• Hs Code.: 2930909090
• European Community (EC) Number: 833-907-2
• DSSTox Substance ID: DTXSID60429278
• Nikkaji Number: J1.821.813E
• Mol file: 68701-32-6.mol

Synonyms:5-(methylthio)-2-nitrobenzoic acid;68701-32-6;5-(methylsulfanyl)-2-nitrobenzoic acid;5-methylsulfanyl-2-nitrobenzoic acid;5-(METHYLTHIO)-2-NITROBENZOICACID;SCHEMBL4820050;5-methylthio-2-nitrobenzoic acid;DTXSID60429278;WGHRQILGEUWYCX-UHFFFAOYSA-N;2-Nitro-5-(methylthio)benzoic acid;5-(Methylthio)-2-nitro-benzoic acid;AKOS000119044;AT22913;CS-0241824;FT-0701476;EN300-23886;J-516371;Z166630210

Chemical Property of 5-(Methylthio)-2-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 407.337°C at 760 mmHg
• Flash Point: 200.151°C
• PSA: 108.42000
• Density: 1.489g/cm³
• LogP: 2.53810
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 213.00957888
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

5-(methylthio)-2-nitrobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O

Technology Process of 5-(Methylthio)-2-nitrobenzoic acid

There total 6 articles about 5-(Methylthio)-2-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: 90.0%

5-chloro-2-nitrobenzoic acid (2516-95-2) + dimethyl sulfate (77-78-1) → 5-methylthio-2-nitrobenzoic acid (68701-32-6)

Guidance literature:

5-chloro-2-nitrobenzoic acid; With sodium sulfide nonahydrate; sodium hydroxide; In water; at 60 ℃; for 2.5h;

dimethyl sulfate; at 100 ℃; for 1h;

Reference yield: 70.0%

5-fluoro-2-nitrobenzoic acid (320-98-9) + sodium thiomethoxide (5188-07-8) → 5-methylthio-2-nitrobenzoic acid (68701-32-6)

Guidance literature:

In isopropyl alcohol; at 20 ℃; for 0.5h;

DOI:10.1039/c9cc03064f

Reference yield: 55.0%

5-chloro-2-nitrobenzoic acid (2516-95-2) + methyl iodide (74-88-4) → 5-methylthio-2-nitrobenzoic acid (68701-32-6)

Guidance literature:

5-chloro-2-nitrobenzoic acid; With sodiumsulfide nonahydrate; sodium hydroxide; In water; at 60 ℃; for 3h;

methyl iodide; With sodium hydroxide; In water; for 3h; Reflux;

DOI:10.1016/j.cclet.2017.01.019

upstream raw materials:

5-chloro-2-nitrobenzoic acid

dimethyl sulfate

5-fluoro-2-nitrobenzoic acid

sodium thiomethoxide

Downstream raw materials:

trans-3-[6-(methylthio)-4-oxo-4H-quinazolin-3-yl]-2-propenoic acid

5-mesyl-2-nitrobenzoic acid

N-(5-chloropyridin-2-yl)-5-methylthio-2-nitrobenzamide

5-methylthio-2-nitrobenzoylchloride

Refernces

• 1、 Wu, Chang-Chun,Wang, Bao-Lei,Liu, Jing-Bo,Wei, Wei,Li, Yu-Xin,Liu, Yang,Chen, Ming-Gui,Xiong, Li-Xia,Yang, Na,Li, Zheng-Ming. "Design, synthesis and insecticidal activities of novel anthranilic diamides containing fluorinated groups as potential ryanodine receptors activitors". supporting information. p. 1248 - 1251. Retrieved 2017/06/19.
• 2、 -. "POTENT SMALL MOLECULE INHIBITORS OF AUTOPHAGY, AND METHODS OF USE THEREOF". Page/Page column 104. . Retrieved 2014/09/29.