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476013

Sigma-Aldrich

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
EC Number:
218-851-3
MDL number:
MFCD00037830
UNSPSC Code:
12352100
PubChem Substance ID:
24871201
NACRES:
NA.22

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.)

SMILES string

CC(C)N=C=S

InChI

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

InChI key

VHBFEIBMZHEWSX-UHFFFAOYSA-N

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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.

Application

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

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226,H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

104.0 °F - closed cup

Flash Point(C)

40 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

476013-25ML:
476013-5ML:
476013-VAR:
476013-BULK:

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
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)
Synthesis and antiviral evaluation of halogenated ?-d-and-l-erythrofuranosylbenzimidazoles.
Gudmundsson KS, et al.
Journal of Medicinal Chemistry, 43(12), 2464-2472 (2000)
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)
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