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Merck
CN

476013

Isopropyl isothiocyanate

97%

Synonym(s):

Isopropyl mustard oil

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About This Item

Linear Formula:
(CH3)2CHNCS
CAS Number:
2253-73-8
Molecular Weight:
101.17
NACRES:
NA.22
PubChem Substance ID:
24871201
UNSPSC Code:
12352100
EC Number:
218-851-3
MDL number:
MFCD00037830

Key Documents

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Product Name

Isopropyl isothiocyanate, 97%

InChI key

VHBFEIBMZHEWSX-UHFFFAOYSA-N

InChI

1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

SMILES string

CC(C)N=C=S

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

Quality Level

200

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Application

Isopropyl isothiocyanate may be used to synthesize 4-bromo-5,6-dichloro-2-isopropylaminobenzimidazole.

General description

Isopropyl isothiocyanate is an isothiocyanate derivative. It has been identified as one of the volatile components in the following:
  • 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.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

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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Certificates of Analysis (COA)

Lot/Batch Number
0000501999
0000501999
0000501581
0000501581
0000466622

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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
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)
Analysis of volatile components in essential oil of upland wasabi and their inhibitory effects on platelet aggregation.
Kumagai H, et al.
Bioscience, Biotechnology, and Biochemistry, 58(12), 2131-2135 (1994)
A general and facile one-pot process of isothiocyanates from amines under aqueous conditions.
Sun N, et al.
Beilstein Journal of Organic Chemistry, 8(1), 61-70 (2012)
Synthesis and antiviral evaluation of halogenated ?-d-and-l-erythrofuranosylbenzimidazoles.
Gudmundsson KS, et al.
Journal of Medicinal Chemistry, 43(12), 2464-2472 (2000)
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