476013
Isopropyl isothiocyanate
97%
Synonym(s):
Isopropyl mustard oil
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About This Item
Linear Formula:
(CH3)2CHNCS
CAS Number:
Molecular Weight:
101.17
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
218-851-3
MDL number:
Assay:
97%
Quality Level
assay
97%
refractive index
n20/D 1.493 (lit.)
bp
29-30 °C/10 mmHg (lit.)
density
0.948 g/mL at 25 °C (lit.)
functional group
amine, isothiocyanate
SMILES string
CC(C)N=C=S
InChI
1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3
InChI key
VHBFEIBMZHEWSX-UHFFFAOYSA-N
General description
Isopropyl isothiocyanate is an isothiocyanate derivative. It has been identified as one of the volatile components in the following:
Molecular conformations of isopropyl isothiocyanate in gas phase have been determined by electron diffraction studies. It has been synthesized by employing isopropyl amine as a starting reagent.
- seed kernel and leaf of Moringa peregrina (Forssk.) Fiori, Agricolt1
- essential oil isolated from Upland Wasabi
- hydrodistillates of hedge mustard (Sysimbrium officinale)
Molecular conformations of isopropyl isothiocyanate in gas phase have been determined by electron diffraction studies. It has been synthesized by employing isopropyl amine as a starting reagent.
Application
Isopropyl isothiocyanate may be used to synthesize 4-bromo-5,6-dichloro-2-isopropylaminobenzimidazole.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
3 - Flammable liquids
wgk
WGK 3
flash_point_f
104.0 °F - closed cup
flash_point_c
40 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Regulatory Information
危险化学品
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Synthesis and antiviral evaluation of halogenated ?-d-and-l-erythrofuranosylbenzimidazoles.
Gudmundsson KS, et al.
Journal of Medicinal Chemistry, 43(12), 2464-2472 (2000)
Electron diffraction investigation of the molecular structures of isopropyl isocyanate and isopropyl isothiocyanate.
Cradock S, et al.
Journal of Molecular Structure, 140(3), 199-207 (1986)
Ivica Blazević et al.
Chemistry & biodiversity, 7(8), 2023-2034 (2010-08-24)
Volatile compounds of hedge mustard (Sysimbrium officinale) have been investigated for the first time. Forthy-two compounds were identified after hydrodistillation (without or upon autolysis) after gas chromatography and gas chromatography/mass spectrometry analyses. In addition, after decoction and hydrolysis of O-glycosides
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 476013-5ML | 04061837248207 |
| 476013-25ML | 04061837248191 |