2-Chlorobenzyl isothiocyanate

Base Information

• Chemical Name: 2-Chlorobenzyl isothiocyanate
• CAS No.: 18967-44-7
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 2930909090
• European Community (EC) Number: 670-490-4
• NSC Number: 221237
• UNII: 8JLA99K9EB
• DSSTox Substance ID: DTXSID30172380
• Nikkaji Number: J41.136A
• Mol file: 18967-44-7.mol

Synonyms:2-Chlorobenzyl isothiocyanate;18967-44-7;1-Chloro-2-(isothiocyanatomethyl)benzene;Benzene, 1-chloro-2-(isothiocyanatomethyl)-;ISOTHIOCYANIC ACID, o-CHLOROBENZYL ESTER;NSC 221237;BRN 2936688;8JLA99K9EB;NSC-221237;NSC221237;WLN: SCN1R BG;UNII-8JLA99K9EB;SCHEMBL1457250;DTXSID30172380;MFCD00041110;AKOS000212500;BS-42161;LS-86401;1-chloranyl-2-(isothiocyanatomethyl)benzene;1-Chloro-2-(isothiocyanatomethyl)benzene #;Benzene,1-chloro-2-(isothiocyanatomethyl)-;FT-0611926;EN300-1263629;A813345

Chemical Property of 2-Chlorobenzyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0071mmHg at 25°C
• Refractive Index: 1.6140
• Boiling Point: 278.7 °C at 760 mmHg
• Flash Point: 122.4 °C
• PSA: 44.45000
• Density: 1.18 g/cm³
• LogP: 2.94280
• Sensitive.: Moisture Sensitive
• Water Solubility.: It hydrolyzes in water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.9909481
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

2-chlorobenzylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CN=C=S)Cl
• Uses: 2-Chlorobenzyl isothiocyanate is used as pharmaceutical intermediate.

Technology Process of 2-Chlorobenzyl isothiocyanate

There total 5 articles about 2-Chlorobenzyl 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: 92.0%

(2-chloro-benzyl)-dithiocarbamic acid; triethylamine salt (31088-85-4) → o-chlorobenzyl isothiocyanate (18967-44-7)

Guidance literature:

With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02261e

Reference yield:

2-CHLOROBENZYLAMINE (89-97-4) → o-chlorobenzyl isothiocyanate (18967-44-7)

Guidance literature:

With chloroform; triethylamine; und Behandeln mit Chlorokohlensaeure-aethylester;

DOI:10.1021/ja01525a057

Reference yield:

C8H7ClNS2(1-)*K(1+) → o-chlorobenzyl isothiocyanate (18967-44-7)

Guidance literature:

With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02261e

upstream raw materials:

2-CHLOROBENZYLAMINE

(2-chloro-benzyl)-dithiocarbamic acid; triethylamine salt

Refernces

• 1、 -. "Tricyclic Compounds As mPGES-1 Inhibitors". Page/Page column 39-40. . Retrieved 2012/05/07.