3-Chlorobenzyl isothiocyanate

Base Information

Chemical Name:3-Chlorobenzyl isothiocyanate
CAS No.:3694-58-4
Molecular Formula:C8H6ClNS
Molecular Weight:183.661
Hs Code.:2930909090
European Community (EC) Number:670-481-5
DSSTox Substance ID:DTXSID40190439
Nikkaji Number:J41.137J
ChEMBL ID:CHEMBL3581171
Mol file:3694-58-4.mol

Synonyms:3-Chlorobenzyl isothiocyanate;3694-58-4;1-Chloro-3-(isothiocyanatomethyl)benzene;m-Chlorobenzyl isothiocyanate;Benzene, 1-chloro-3-(isothiocyanatomethyl)-;ISOTHIOCYANIC ACID, m-CHLOROBENZYL ESTER;Isothiocyanic acid, 3-chlorobenzyl ester;BRN 2085926;3-Chlorobenzyl isothiocyanate,;4-12-00-02365 (Beilstein Handbook Reference);Benzene, 1-chloro-3-(isothiocyanatomethyl)- (9CI);SCHEMBL2107951;CHEMBL3581171;DTXSID40190439;3-Chlorophenylmethyl isothiocyanate;MFCD00046820;AKOS011829690;FS-4773;LS-86400;1-Chloro-3-(isothiocyanatomethyl)benzene #;FT-0634969;A823474

Suppliers and Price of 3-Chlorobenzyl isothiocyanate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
3-ChlorobenzylIsothiocyanate
500mg
$ 75.00

TRC
3-ChlorobenzylIsothiocyanate
100mg
$ 60.00

TRC
3-ChlorobenzylIsothiocyanate
50mg
$ 45.00

SynQuest Laboratories
3-Chlorobenzyl isothiocyanate 98%
1 g
$ 85.00

SynQuest Laboratories
3-Chlorobenzyl isothiocyanate 98%
5 g
$ 228.00

Matrix Scientific
3-Chlorobenzyl isothiocyanate 98%
1g
$ 41.00

Matrix Scientific
3-Chlorobenzyl isothiocyanate 98%
5g
$ 132.00

American Custom Chemicals Corporation
3-CHLOROBENZYL ISOTHIOCYANATE 95.00%
5G
$ 895.13

American Custom Chemicals Corporation
3-CHLOROBENZYL ISOTHIOCYANATE 95.00%
1G
$ 622.55

AHH
3-Chlorobenzylisothiocyanate 98%
50g
$ 402.00

Total 17 raw suppliers

Chemical Property of 3-Chlorobenzyl isothiocyanate

Chemical Property:

Vapor Pressure:0.0071mmHg at 25°C
Refractive Index:1.581
Boiling Point:278.7 °C at 760 mmHg
Flash Point:122.4 °C
PSA：44.45000
Density:1.18 g/cm³
LogP:2.94280
Water Solubility.:25.16mg/L(25 oC)
XLogP3:4.2
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:

97% ^*data from raw suppliers

3-ChlorobenzylIsothiocyanate ^*data from reagent suppliers

Safty Information:

Pictogram(s): T
Hazard Codes:T
Statements: 20/21/22-36/37/38
Safety Statements: 26-36/37/39-45

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC(=C1)Cl)CN=C=S

Technology Process of 3-Chlorobenzyl isothiocyanate

There total 4 articles about 3-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: 75.0%

: 75-15-0,12122-00-8
carbon disulfide

: 4152-90-3
m-chlorobenzylamine

: 3694-58-4
1-chloro-3-(isothiocyanatomethyl)benzene

Guidance literature:: carbon disulfide; m-chlorobenzylamine; With triethylamine; In ethanol; at 20 ℃; for 1h;

With dmap; di-tert-butyl dicarbonate; at 0 - 20 ℃; for 4h;
DOI:10.1016/j.bmcl.2014.11.014