476013

Isopropyl isothiocyanate

97%

• Synonym(s): Isopropyl mustard oil
• 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

Properties

• 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

Description

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.

Safety Information

• Pictograms: GHS02,GHS07
• Signal Word: Warning
• Hazard Statements: H226,H315,H319,H335
• Precautionary Statements: P210 - P302 + P352 - P305 + P351 + P338
• 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