3-METHYLBENZYL ISOTHIOCYANATE

Base Information

• Chemical Name: 3-METHYLBENZYL ISOTHIOCYANATE
• CAS No.: 3696-66-0
• Molecular Formula: C9H9NS
• Molecular Weight: 163.243
• Hs Code.: 2930909090
• Mol file: 3696-66-0.mol

Synonyms:Isothiocyanic acid 3-methylbenzyl ester;1-(Isothiocyanatomethyl)-3-methylbenzene;3-Methylbenzyl isothiocyanate;

Chemical Property of 3-METHYLBENZYL ISOTHIOCYANATE

Chemical Property:

• Boiling Point: 262.8 °C at 760 mmHg
• Flash Point: 113.7 °C
• PSA: 44.45000
• Density: 1.01 g/cm³
• LogP: 2.59780

Purity/Quality:

98%min ^*data from raw suppliers

3-Methylbenzyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 3-METHYLBENZYL ISOTHIOCYANATE

There total 5 articles about 3-METHYLBENZYL 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: 98.0%

di-2-pyridyl thionocarbonate (96989-50-3) + 3-methyl-benzenemethanamine (100-81-2) → 1-(isothiocyanatomethyl)-3-methylbenzene (3696-66-0)

Guidance literature:

In dichloromethane; for 17h; Inert atmosphere;

DOI:10.1002/cmdc.201800348

Reference yield:

3-methyl-benzenemethanamine (100-81-2) → 1-(isothiocyanatomethyl)-3-methylbenzene (3696-66-0)

Guidance literature:

durch Destillieren des Rueckstandes mit Quecksilberchlorid;

Reference yield:

thiophosgene (463-71-8) + 3-methyl-benzenemethanamine (100-81-2) → 1-(isothiocyanatomethyl)-3-methylbenzene (3696-66-0)

Guidance literature:

In chloroform; Heating;

upstream raw materials:

thiophosgene

3-methyl-benzenemethanamine

potassium phtalimide

di-2-pyridyl thionocarbonate

Downstream raw materials:

bis-<4-(p-tolyl)-2-thioxo-2,3-dihydrothiazol-5-yl)> disulphide

2-(4-t-butylphenyl)-4-(3-methylbenzyl)-1,2,4-thiadiazolidine-3,5-dione

2-m-tolyl-4-(3-methylbenzyl)-1,2,4-thiadiazolidine-3,5-dione

2-phenyl-4-(3-methylbenzyl)-1,2,4-thiadiazolidine-3,5-dione

Refernces

• 1、 Anderson, Ruthellen H.,Lensing, Cody J.,Forred, Benjamin J.,Amolins, Michael W.,Aegerter, Cassandra L.,Vitiello, Peter F.,Mays, Jared R.. "Differentiating Antiproliferative and Chemopreventive Modes of Activity for Electron-Deficient Aryl Isothiocyanates against Human MCF-7 Cells". . p. 1695 - 1710. Retrieved 2018/08/01.