1-Chloro-4-(2-isothiocyanatoethyl)benzene

Base Information

• Chemical Name: 1-Chloro-4-(2-isothiocyanatoethyl)benzene
• CAS No.: 17608-10-5
• Molecular Formula: C9H8ClNS
• Molecular Weight: 197.688
• Hs Code.: 2930909090
• European Community (EC) Number: 626-109-9
• DSSTox Substance ID: DTXSID10170081
• Nikkaji Number: J1.205.354A
• ChEMBL ID: CHEMBL3409223
• Mol file: 17608-10-5.mol

Synonyms:17608-10-5;2-(4-Chlorophenyl)ethyl isothiocyanate;1-Chloro-4-(2-isothiocyanatoethyl)benzene;2-(4-Chlorophenethyl)isothiocyanate;2-(4-Chlorophenethyl) isothicyanate;CHEMBL3409223;2-(4-Chlorophenethyl) isothiocyanate;Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-;SCHEMBL1457483;DTXSID10170081;BDBM50073661;MFCD00041127;AKOS005207001;BP-12938;PD139347;2-(4-Chlorophenethyl)isothiocyanate, 97%;FT-0608626;1-chloranyl-4-(2-isothiocyanatoethyl)benzene;1-Chloro-4-(2-isothiocyanatoethyl)benzene #;Benzene,1-chloro-4-(2-isothiocyanatoethyl)-;?2-(4-CHLOROPHENYL)ETHYL ISOTHIOCYANATE;A812146;J-011163

Chemical Property of 1-Chloro-4-(2-isothiocyanatoethyl)benzene

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Refractive Index: n20/D 1.6000(lit.)
• Boiling Point: 311 °C at 760 mmHg
• Flash Point: 141.9 °C
• PSA: 44.45000
• Density: 1.15 g/cm³
• LogP: 2.98530
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 197.0065981
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Chlorophenyl)ethylIsothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCN=C=S)Cl

Technology Process of 1-Chloro-4-(2-isothiocyanatoethyl)benzene

There total 5 articles about 1-Chloro-4-(2-isothiocyanatoethyl)benzene 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: 95.0%

1,1'-Thiocarbonyldi-2(1H)-pyridone (102368-13-8) + 1-(2-azidoethyl)-4-chlorobenzene → 2-(4-chlorophenyl)ethyl isothiocyanate (17608-10-5)

Guidance literature:

1-(2-azidoethyl)-4-chlorobenzene; With hydrogen; Lindlar's catalyst; In ethanol; for 2h;

1,1'-Thiocarbonyldi-2(1H)-pyridone; In dichloromethane; at 20 ℃; for 16h;

DOI:10.1016/S0968-0896(01)00068-2

Reference yield:

4-chlorophenylethylamine (156-41-2) + 1,1'-Thiocarbonyldiimidazole (6160-65-2) → 2-(4-chlorophenyl)ethyl isothiocyanate (17608-10-5)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1016/j.bmc.2018.11.040

Reference yield:

di-2-pyridyl thionocarbonate (96989-50-3) + 4-chlorophenylethylamine (156-41-2) → 2-(4-chlorophenyl)ethyl isothiocyanate (17608-10-5)

Guidance literature:

In N,N-dimethyl-formamide; at 55 ℃; for 1.5h; Molecular sieve;

DOI:10.1016/j.ejmech.2013.08.027

upstream raw materials:

1,1'-Thiocarbonyldi-2(1H)-pyridone

thiophosgene

4-chlorophenylethylamine

di-2-pyridyl thionocarbonate

Downstream raw materials:

N-[4-(2-Phthalimidoethoxy)-3-methoxybenzyl]-N'-[2-(4-chlorophenyl)ethyl]thiourea

[2-(4-{3-[2-(4-Chloro-phenyl)-ethyl]-thioureidomethyl}-2-methoxy-phenoxy)-ethyl]-methyl-carbamic acid 9H-fluoren-9-ylmethyl ester

Refernces

• 1、 Maingot, Lucie,Elbakali, Jamal,Dumont, Julie,Bosc, Damien,Cousaert, Nicolas,Urban, Agathe,Deglane, Gaelle,Villoutreix, Bruno,Nagase, Hideaki,Sperandio, Olivier,Leroux, Florence,Deprez, Benoit,Deprez-Poulain, Rebecca. "Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group". . p. 244 - 261. Retrieved 2013/10/01.
• 2、 Lee, Jeewoo,Lee, Jiyoun,Szabo, Tamas,Gonzalez, Adamar F.,Welter, Jacqueline D.,Blumberg, Peter M.. "N-(3-acyloxy-2-benzylpropyl)-N′-dihydroxytetrahydrobenzazepine and tetrahydroisoquinoline thiourea analogues as vanilloid receptor ligands". . p. 1713 - 1720. Retrieved 2007/10/03.