3,5-Dimethoxythiobenzamide

Base Information

• Chemical Name: 3,5-Dimethoxythiobenzamide
• CAS No.: 114980-23-3
• Molecular Formula: C9H11NO2S
• Molecular Weight: 197.25
• Hs Code.: 2930909090
• European Community (EC) Number: 674-737-7
• DSSTox Substance ID: DTXSID60374350
• Wikidata: Q82162903
• Mol file: 114980-23-3.mol

Synonyms:114980-23-3;3,5-Dimethoxythiobenzamide;3,5-dimethoxy-thiobenzamide;3,5-dimethoxybenzenecarbothioamide;3,5-Dimethoxybenzothioamide;3,5-dimethoxybenzene-1-carbothioamide;Benzenecarbothioamide, 3,5-dimethoxy-;SCHEMBL3373995;DTXSID60374350;TXHRWTBNPOCFIT-UHFFFAOYSA-N;MFCD04973330;AKOS009311700;FS-1640;FT-0642797;EN300-1868121;A803277

Chemical Property of 3,5-Dimethoxythiobenzamide

Chemical Property:

• Vapor Pressure: 3.92E-05mmHg at 25°C
• Refractive Index: 1.595
• Boiling Point: 352.1 °C at 760 mmHg
• Flash Point: 166.8 °C
• PSA: 76.57000
• Density: 1.202 g/cm³
• LogP: 2.03830
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

98%min ^*data from raw suppliers

3,5-Dimethoxybenzothioamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)C(=S)N)OC

Technology Process of 3,5-Dimethoxythiobenzamide

There total 4 articles about 3,5-Dimethoxythiobenzamide 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: 40.0%

3,5-dimethoxybenzamide (17213-58-0) → 3,5-dimethoxybenzothioamide (114980-23-3)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; for 2h; Reflux;

DOI:10.1021/jo902515z

Reference yield:

3,5-dimethoxybenzoic acid (1132-21-4) → 3,5-dimethoxybenzothioamide (114980-23-3)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / 2 h / Reflux

2: ammonium hydroxide / 0.03 h / 0 °C

3: tetraphosphorus decasulfide / diethyl ether / 0 - 20 °C

With ammonium hydroxide; thionyl chloride; tetraphosphorus decasulfide; In diethyl ether;

DOI:10.3184/174751911X13057375208346

Reference yield:

3,5-dimethoxybenzoyl chloride (17213-57-9) → 3,5-dimethoxybenzothioamide (114980-23-3)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium hydroxide / 0.03 h / 0 °C

2: tetraphosphorus decasulfide / diethyl ether / 0 - 20 °C

With ammonium hydroxide; tetraphosphorus decasulfide; In diethyl ether;

DOI:10.3184/174751911X13057375208346

upstream raw materials:

3,5-dimethoxy-benzonitrile

3,5-dimethoxybenzamide

3,5-dimethoxybenzoic acid

3,5-dimethoxybenzoyl chloride

Downstream raw materials:

N-[1-Dimethylamino-eth-(E)-ylidene]-3,5-dimethoxy-thiobenzamide

N-[1-Dimethylamino-meth-(E)-ylidene]-3,5-dimethoxy-thiobenzamide

2-(3,5-dimethoxyphenyl)thiazole

C₁₂H₁₁NO₄S

Refernces

• 1、 -. "NUCLEAR TRANSPORT MODULATIORS AND USES THEREOF". Page/Page column 140. . Retrieved 2011/10/03.
• 2、 Liegault, Benoit,Petrov, Ivan,Gorelsky, Serge I.,Fagnou, Keith. "Modulating reactivity and diverting selectivity in palladium-catalyzed heteroaromatic direct arylation through the use of a chloride activating/blocking group". supporting information; experimental part. p. 1047 - 1060. Retrieved 2010/04/04.