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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:
Molecular Weight:
101.17
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

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.)

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

Signal Word

Warning

Hazard Statements

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

Certificates of Analysis (COA)

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