3-(METHYLTHIO)PHENYL ISOTHIOCYANATE

Base Information

• Chemical Name: 3-(METHYLTHIO)PHENYL ISOTHIOCYANATE
• CAS No.: 51333-80-3
• Molecular Formula: C8H7NS2
• Molecular Weight: 181.282
• Hs Code.: 29309090
• Mol file: 51333-80-3.mol

Synonyms:3-(Methylthio)isothiocyanatobenzene;3-(Methylthio)phenylisothiocyanate;m-(Methylthio)phenyl isothiocyanate;

Chemical Property of 3-(METHYLTHIO)PHENYL ISOTHIOCYANATE

Chemical Property:

• Vapor Pressure: 0.00145mmHg at 25°C
• Refractive Index: n20/D >1.3930(lit.)
• Boiling Point: 305.8 °C at 760 mmHg
• Flash Point: 138.7 °C
• PSA: 69.75000
• Density: 1.13 g/cm³
• LogP: 3.14280
• Storage Temp.: Keep Cold
• Sensitive.: Moisture Sensitive

Purity/Quality:

97% ^*data from raw suppliers

3-(Methylthio)phenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T
• Hazard Codes: Xn,T
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 3-(METHYLTHIO)PHENYL ISOTHIOCYANATE

There total 4 articles about 3-(METHYLTHIO)PHENYL ISOTHIOCYANATE 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: 96.0%

3-methylmercaptoaniline (1783-81-9) + di-2-pyridyl thionocarbonate (96989-50-3) → 1-isothiocyanato-3-methylsulfanylbenzene (51333-80-3)

Guidance literature:

In dichloromethane; at 20 ℃; for 67h; Inert atmosphere;

DOI:10.1002/cmdc.201800348

Reference yield: 86.0%

3-methylmercaptoaniline (1783-81-9) + tetramethylammonium trifluoromethanethiolate → 1-isothiocyanato-3-methylsulfanylbenzene (51333-80-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 0.25h;

DOI:10.1021/acs.orglett.7b00689

Reference yield:

thiophosgene (463-71-8) + 3-methylmercaptoaniline (1783-81-9) → 1-isothiocyanato-3-methylsulfanylbenzene (51333-80-3)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 20 ℃; for 1h;

DOI:10.1021/jacs.1c07780

upstream raw materials:

3-methylmercaptoaniline

di-2-pyridyl thionocarbonate

thiophosgene

Downstream raw materials:

5-(3-methylsulfanyl-phenylamino)-thiazole-4-carboxylic acid methyl ester

7-hydroxy-4-(3-methylsulfanyl-phenyl)-5-oxo-4,5-dihydro-thiazolo[5,4-b]pyridine-6-carboxylic acid methyl ester

5-[methoxycarbonylacetyl-(3-methylsulfanyl-phenyl)-amino]-thiazole-4-carboxylic acid methyl ester

7-hydroxy-4-(3-methylsulfanyl-phenyl)-5-oxo-4,5-dihydro-thiazolo[5,4-b]pyridine-6-carboxylic acid 4-fluoro-benzylamide

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