4-Chlorobenzyl isothiocyanate

Base Information

Chemical Name:4-Chlorobenzyl isothiocyanate
CAS No.:3694-45-9
Molecular Formula:C8H6 Cl N S
Molecular Weight:183.661
Hs Code.:2930909090
European Community (EC) Number:670-479-4
NSC Number:221238
DSSTox Substance ID:DTXSID80190433
Nikkaji Number:J41.135C
ChEMBL ID:CHEMBL2151313
Mol file:3694-45-9.mol

Synonyms:4-Chlorobenzyl isothiocyanate;3694-45-9;1-Chloro-4-(isothiocyanatomethyl)benzene;Benzene, 1-chloro-4-(isothiocyanatomethyl)-;p-Chlorobenzyl isothiocyanate;ISOTHIOCYANIC ACID, p-CHLOROBENZYL ESTER;NSC 221238;BRN 2085917;Toluene, p-chloro-alpha-isothiocyanato-;4-12-00-02373 (Beilstein Handbook Reference);Benzene, 1-chloro-4-(isothiocyanatomethyl)- (9CI);4-Chlorobenzylisothiocyanate;WLN: SCN1R DG;p-chlorobenzylisothiocyanate;4-chlorobenzylisothio-cyanate;SCHEMBL895951;CHEMBL2151313;DTXSID80190433;MFCD00041116;NSC221238;AKOS003384164;NSC-221238;BS-42261;LS-86402;1-chloranyl-4-(isothiocyanatomethyl)benzene;1-Chloro-4-(isothiocyanatomethyl)benzene #;FT-0634968;Toluene, p-chloro-alpha-isothiocyanato- (6CI);A823470;2-METHYL-[1,2,6]THIADIAZINANE1,1-DIOXIDE

Suppliers and Price of 4-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
4-Chlorobenzylisothiocyanate
500mg
$ 60.00

SynQuest Laboratories
1-Chloro-4-(isothiocyanatomethyl)benzene 95%
1 g
$ 30.00

SynQuest Laboratories
1-Chloro-4-(isothiocyanatomethyl)benzene 95%
5 g
$ 75.00

Matrix Scientific
4-Chlorobenzyl isothiocyanate 98%
5g
$ 19.00

Alfa Aesar
4-Chlorobenzyl isothiocyanate, 97%
1g
$ 40.40

Alfa Aesar
4-Chlorobenzyl isothiocyanate, 97%
5g
$ 137.00

AK Scientific
4-Chlorobenzylisothiocyanate
5g
$ 68.00

AK Scientific
4-Chlorobenzylisothiocyanate
1g
$ 29.00

AHH
4-Chlorobenzylisothiocyanate 98%
100g
$ 435.00

Total 20 raw suppliers

Chemical Property of 4-Chlorobenzyl isothiocyanate

Chemical Property:

Vapor Pressure:0.0071mmHg at 25°C
Refractive Index:1.6155
Boiling Point:278.7°Cat760mmHg
Flash Point:122.4°C
PSA：44.45000
Density:1.18g/cm³
LogP:2.94280
Sensitive.:Moisture Sensitive
Water Solubility.:27.18mg/L(25 oC)
XLogP3:3.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:182.9909481
Heavy Atom Count:11
Complexity:158

Purity/Quality:

97% ^*data from raw suppliers

4-Chlorobenzylisothiocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC=C1CN=C=S)Cl

Technology Process of 4-Chlorobenzyl isothiocyanate

There total 12 articles about 4-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: 100.0%

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

: 104-86-9
4-chlorobenzylamine

: 3694-45-9
4-chlorobenzylisothiocyanate

Guidance literature:: carbon disulfide; 4-chlorobenzylamine; In diethyl ether; for 0.25h; Cooling with ice;

With dicyclohexyl-carbodiimide; In diethyl ether; at 20 ℃; for 24h;
DOI:10.2174/157340612800493665

Reference yield: 87.0%

: 52626-38-7
(4-chloro-benzyl)-dithiocarbamic acid; triethylamine salt

: 3694-45-9
4-chlorobenzylisothiocyanate

Guidance literature:: With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;
DOI:10.1039/c8gc02261e

Reference yield: 86.0%

: ammonium thiocyanate

: 873-76-7
para-Chlorobenzyl alcohol

: 3694-45-9
4-chlorobenzylisothiocyanate

: 2082-64-6
4-chlorobenzyl thiocyanate

Guidance literature:: ammonium thiocyanate; With 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate); In acetonitrile; at 20 ℃; for 0.333333h;

para-Chlorobenzyl alcohol; In acetonitrile; for 0.5h;
DOI:10.1016/j.jfluchem.2012.03.005