Allyl isothiocyanate

Base Information Edit

Chemical Name:Allyl isothiocyanate
CAS No.:57-06-7
Deprecated CAS:107231-30-1,50888-64-7,50978-48-8,58391-87-0,1001911-93-8,50888-64-7,58391-87-0
Molecular Formula:C4H5NS
Molecular Weight:99.1564
Hs Code.:29309070
European Community (EC) Number:200-309-2,232-358-0
ICSC Number:0372
NSC Number:760137,5572
UN Number:1545
UNII:BN34FX42G3
DSSTox Substance ID:DTXSID3020047
Nikkaji Number:J1.165G
Wikipedia:Allyl_isothiocyanate
Wikidata:Q419406
NCI Thesaurus Code:C68556
Pharos Ligand ID:2FBFWFN6LTMH
Metabolomics Workbench ID:38777
ChEMBL ID:CHEMBL233248
Mol file:57-06-7.mol

Synonyms:Isothiocyanicacid, allyl ester (6CI,8CI);2-Propenyl isothiocyanate;3-Isothiocyanato-1-propene;Allyl mustard oil;Allyl thioisocyanate;Allylsevenolum;Allyspol;Allyspol 75EC;Carbospol;NSC 5572;Oleum sinapis;Volatile mustard oil;Volatile oil of mustard;Wasaouro EXT;1-Propene,3-isothiocyanato-;

Suppliers and Price of Allyl isothiocyanate

Supply Marketing:Edit

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
Allyl isothiocyanate
0.1g
$ 50.00

SynQuest Laboratories
Allyl isothiocyanate 98%
25 g
$ 88.00

SynQuest Laboratories
Allyl isothiocyanate 98%
5 g
$ 37.00

Sigma-Aldrich
Allyl isothiocyanate PESTANAL?, analytical standard
1 g
$ 49.00

Chem-Impex
Allylisothiocyanate,93-100%(PuritybyGC),meetsFGspecifications,KOSHER,FEMA2034Hazmat 93-100%(PuritybyGC)
50KG
$ 6155.97

Alfa Aesar
Allyl isothiocyanate, 94% stab.
250g
$ 132.00

Alfa Aesar
Allyl isothiocyanate, 94% stab.
50g
$ 39.40

Alfa Aesar
Allyl isothiocyanate, 94% stab.
5g
$ 18.30

AK Scientific
Allylisothiocyanate,containsBHTasstabilizer
100g
$ 27.00

AK Scientific
Allylisothiocyanate,containsBHTasstabilizer
25g
$ 14.00

Total 1 raw suppliers

Chemical Property of Allyl isothiocyanate Edit

Chemical Property:

Appearance/Colour:colourless or light amber oily liquid
Vapor Pressure:4.57mmHg at 25°C
Melting Point:-80 ºC
Refractive Index:n20/D 1.529(lit.)
Boiling Point:151.9 °C at 760 mmHg
Flash Point:36.3 °C
PSA：44.45000
Density:0.91 g/cm³
LogP:1.27520
Storage Temp.:2-8°C
Sensitive.:Moisture Sensitive
Water Solubility.:2 g/L (20 ºC)
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:99.01427034
Heavy Atom Count:6
Complexity:81.5
Transport DOT Label:Poison Flammable Liquid

Purity/Quality:

97% ^*data from raw suppliers

Allyl isothiocyanate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:T,N
Statements: 10-24/25-36/37/38-42/43-50/53-43-23/24/25-34-25
Safety Statements: 26-36/37-45-60-61-36/37/39-28B-24-16-23-7/8

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Chemical Classes:Nitrogen Compounds -> Isothiocyanates
Canonical SMILES:C=CCN=C=S
Recent ClinicalTrials:A Study in Healthy Men to Test How Well Different Doses of BI 1839100 Are Tolerated
Inhalation Risk:No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Effects of Short Term Exposure:Lachrymation. The substance is irritating to the eyes, skin and respiratory tract.
Effects of Long Term Exposure:Repeated or prolonged contact with skin may cause dermatitis. Repeated or prolonged contact may cause skin sensitization. The substance may have effects on the liver, kidneys, stomach, thyroid and bladder.
Uses Allyl Isothiocyanate is a synthetic flavoring agent that is a moder- ately stable, colorless to pale yellow liquid of pungent and irritating odor. it should be stored in glass containers. it is used as an artificial oil of mustard and as an imitation horseradish flavor with applica- tion in condiments, meats, and pickles at 87 ppm. it is also termed mustard oil. antiseptic, antiamebic manufacture of flavors; war gas.

Technology Process of Allyl isothiocyanate

There total 63 articles about Allyl 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: 85.9%