(1-Isothiocyanatoethyl)benzene

Base Information

Chemical Name:(1-Isothiocyanatoethyl)benzene
CAS No.:4478-92-6
Molecular Formula:C₉H₉NS
Molecular Weight:163.243
Hs Code.:29309099
European Community (EC) Number:667-449-8,679-466-8
NSC Number:221236
DSSTox Substance ID:DTXSID90947112
Nikkaji Number:J41.500F
Pharos Ligand ID:T2XBA42CPMRU
ChEMBL ID:CHEMBL2251720
Mol file:4478-92-6.mol

Synonyms:1-Phenylethyl isothiocyanate;(1-Isothiocyanatoethyl)benzene;4478-92-6;32393-32-1;1-isothiocyanatoethylbenzene;alpha-Methylbenzyl isothiocyanate;DL-alpha-Methylbenzyl isothiocyanate;Benzene, (1-isothiocyanatoethyl)-;NSC 221236;dl-alpha-methylbenzylisothiocyanate;ISOTHIOCYANIC ACID, (alpha-METHYLBENZYL) ESTER;DL-.alpha.-Methylbenzyl isothiocyanate;Benzene,[(1R)-1-isothiocyanatoethyl]-;L-alpha-Methylbenzyl isothiocyanate;Benzene, (1-isothiocyanatoethyl)-, (A+/-)-;(+/-)-1-phenylethyl isothiocyanate;Benzene,(1-isothiocyanatoethyl)-;Dimethylmethylsuccinate;WLN: SCNY1&R;SCHEMBL156959;DL-a-Methylbenzylisothiocyanate;dl-A-Methylbenzyl isothiocyanate;CHEMBL2251720;(1-Isothiocyanatoethyl)benzene #;alpha-methyl benzyl isothiocyanate;DTXSID90947112;(?)-1-Phenylethyl isothiocyanate;1-PHENYLETHYLISOTHIOCYANATE;.alpha.-Methylbenzyl isothiocyanate;ZAA27744;BBL012571;BDBM50073653;MFCD00022061;NSC221236;STK397869;D-.alpha.-Methylbenzyl isothiocyanate;L-.alpha.-Methylbenzyl isothiocyanate;AKOS000101073;AKOS017269392;(r)-(-)-1-phenylethyl isothiocyanate;NSC-221236;LS-86426;VS-03392;Benzene, (1-isothiocyanatoethyl)- (9CI);FT-0608257;FT-0608258;FT-0694119;FT-0720875;EN300-43612;Isothiocyanic acid, (.alpha.-methylbenzyl) ester;A821255;Z57358351;( inverted exclamation markA)-1-Phenylethyl isothiocyanate

Suppliers and Price of (1-Isothiocyanatoethyl)benzene

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
1-phenylethylisothiocyanate
2.5g
$ 75.00

TRC
1-phenylethylisothiocyanate
500mg
$ 60.00

SynQuest Laboratories
DL-alpha-Methylbenzyl isothiocyanate 98%
1 g
$ 43.00

SynQuest Laboratories
DL-alpha-Methylbenzyl isothiocyanate 98%
5 g
$ 85.00

SynQuest Laboratories
DL-alpha-Methylbenzyl isothiocyanate 98%
25 g
$ 336.00

Alfa Aesar
(±)-1-Phenylethyl isothiocyanate, 97%
25g
$ 155.00

Alfa Aesar
(±)-1-Phenylethyl isothiocyanate, 97%
5g
$ 41.70

Total 9 raw suppliers

Chemical Property of (1-Isothiocyanatoethyl)benzene

Chemical Property:

Refractive Index:1.5810
Boiling Point:246.4°Cat760mmHg
Flash Point:102.3°C
PSA：44.45000
Density:1.01g/cm³
LogP:2.85040
Sensitive.:Moisture Sensitive
XLogP3:3.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:163.04557046
Heavy Atom Count:11
Complexity:155

Purity/Quality:

99% ^*data from raw suppliers

1-phenylethylisothiocyanate ^*data from reagent suppliers

Safty Information:

Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Hazard Codes:R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Statements: 23/24/25-36/37/38
Safety Statements: 27-28-36/37/39

MSDS Files:

Useful:

Canonical SMILES:CC(C1=CC=CC=C1)N=C=S

Technology Process of (1-Isothiocyanatoethyl)benzene

There total 30 articles about (1-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: 99.0%

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

: 618-36-0
rac-methylbenzylamine

: 24277-44-9,32393-32-1,24277-43-8,4478-92-6
(1-isothiocyanato-ethyl)-benzene

Guidance literature:: carbon disulfide; rac-methylbenzylamine; With potassium carbonate; In water; at 20 ℃; for 1h; Inert atmosphere;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 0 ℃; for 0.5h; Inert atmosphere;

With sodium hydroxide; In dichloromethane; water; pH=11; Inert atmosphere;
DOI:10.3762/bjoc.8.6