3-(Methylthio)benzoic acid

Base Information

• Chemical Name: 3-(Methylthio)benzoic acid
• CAS No.: 825-99-0
• Molecular Formula: C8H8O2S
• Molecular Weight: 168.216
• Hs Code.: 2930909090
• European Community (EC) Number: 677-029-6
• NSC Number: 2937
• UNII: 9F9KVQ2KQE
• DSSTox Substance ID: DTXSID60277574
• Nikkaji Number: J102.263F
• Wikidata: Q72491359
• ChEMBL ID: CHEMBL69340
• Mol file: 825-99-0.mol

Synonyms:3-(Methylthio)benzoic acid;825-99-0;3-(methylthio) benzoic acid;3-methylsulfanylbenzoic acid;3-(Methylsulfanyl)benzoic acid;Benzoic acid, 3-(methylthio)-;3-(Methylthio)BenzoicAcid;Benzoic acid, m-(methylthio)-;3-Mercaptobenzoic acid S-methyl ether;3-Methylsulfanyl-benzoic acid;NSC-2937;MFCD00156993;3-(Methylthio)Benzoic Acid 97%;3-(Methylthio)benzoic acid, 97%;9F9KVQ2KQE;3-Methylthio Benzoic Acid;3-Methanesulfanylbenzoic acid;CHEMBL69340;SCHEMBL659462;Benzoic acid, m-methylmercapto-;PZGADOOBMVLBJE-UHFFFAOYSA-;DTXSID60277574;NSC2937;3-(Methylsulfanyl)benzoic acid #;3-(Methylthio)benzoic acid, 98%;AMY15150;NSC 2937;FD7334;AKOS005208556;CS-W010791;PS-6186;AC-16447;SY115628;FT-0649517;FT-0659385;M1853;EN300-124826;A864376;3-BROMO-N-HYDROXYBENZENECARBOXYMIDOYLCHLORIDE;J-510899;W-203877;F2182-0138;Z1201631828;OVP

Chemical Property of 3-(Methylthio)benzoic acid

Chemical Property:

• Vapor Pressure: 0.000123mmHg at 25°C
• Melting Point: 126-130 ºC
• Refractive Index: 1.612
• Boiling Point: 321.5 °C at 760 mmHg
• PKA: 4.05±0.10(Predicted)
• Flash Point: 148.2 °C
• PSA: 62.60000
• Density: 1.28 g/cm³
• LogP: 2.10670
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.02450067
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

98% ^*data from raw suppliers

3-(Methylthio)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC=CC(=C1)C(=O)O
• Uses: It is used in the de novo design of small molecule inhibitors targeting the LEDGF/p75-HIV integrase interaction.

Technology Process of 3-(Methylthio)benzoic acid

There total 13 articles about 3-(Methylthio)benzoic 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: 57.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + dimethyl sulfate (77-78-1) → 3-methylsulfanyl-benzoic acid (825-99-0)

Guidance literature:

meta-aminobenzoic acid; With hydrogenchloride; sodium nitrite; In water;

With potassium ethyl xanthogenate; sodium carbonate; In water; at 70 ℃;

dimethyl sulfate; With potassium hydroxide; In water; for 5h; Heating / reflux;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + 3-[methyl-(toluene-4-sulfonylimino)-λ4-sulfanyl]-benzoic acid (15436-23-4) → 3-methanesulfinyl-benzoic acid (90345-62-3) + toluene-4-sulfonamide (70-55-3) + 3-methylsulfanyl-benzoic acid (825-99-0)

Guidance literature:

inactive form;

Reference yield:

3-(methylsulfanyl)benzaldehyde (73771-35-4) → 3-methylsulfanyl-benzoic acid (825-99-0)

Guidance literature:

With perchloric acid; mercury(II) diacetate; N-bromoacetamide; In acetic acid; at 24.9 ℃; Kinetics; Mechanism; Thermodynamic data; other temperatures, ΔG(excit.), ΔH(excit.), ΔS(excit.);

upstream raw materials:

3-cyanophenyl methyl sulfide

potassium ethyl xanthogenate

meta-aminobenzoic acid

3,3'-dithiobis-benzoic acid

Downstream raw materials:

1-(m-Methylthiobenzyl)-1-methylhydrazin

methyl 1-(3-methyl-3-buten-1-yl)-3-(methylthio)cyclohexa-2,5-diene-1-carboxylate

methyl 1-(3-methyl-3-buten-1-yl)-3-<(3-methyl-3-buten-1-yl)thio>cyclohexa-2,5-diene-1-carboxylate

N-methoxy-N-methyl-3-(methylsulfanyl)benzamide

Refernces

• 1、 Gehlot,Prasadrao,Sharma. "Structure-Reactivity correlation in the oxidation of substituted benzaldehydes by tetraethylammonium chlorochromate". experimental part. p. 1173 - 1178. Retrieved 2012/01/05.
• 2、 Sharma, Pradeep K.. "Structure-reactivity correlation in the oxidation of substituted benzaldehydes by 2,2-bipyridinium chlorochromate". experimental part. p. 1281 - 1288. Retrieved 2009/12/31.