252492

Benzyl isothiocyanate

98%

• Synonym(s): Benzyl mustard oil, Isothiocyanotaomethylbenzene
• Linear Formula: C₆H₅CH₂NCS
• CAS Number: 622-78-6
• Molecular Weight: 149.21
• Beilstein: 386135
• EC Number: 210-753-9
• MDL number: MFCD00004819
• UNSPSC Code: 12352100
• PubChem Substance ID: 24855213
• NACRES: NA.22

Properties

• Quality Level: 200
• Assay: 98%
• form: liquid
• refractive index: n20/D 1.601 (lit.)
• bp: 242-243 °C (lit.)
• density: 1.125 g/mL at 25 °C (lit.)
• functional group: amine; isothiocyanate; phenyl
• storage temp.: 2-8°C
• SMILES string: S=C=NCc1ccccc1
• InChI: 1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
• InChI key: MDKCFLQDBWCQCV-UHFFFAOYSA-N

Description

General description

Benzyl isothiocyanate is a naturally-occurring constituent of cruciferous vegetables. It has antibacterial properties and its metabolism in man has been investigated. It inhibits chemically induced cancer in animal models.

Application

Benzyl isothiocyanate can be used as a reactant to synthesize:

• N

• -benzylthioureas by reacting with various amines.
• N-benzyl-O-alkyl carbamates by treating with long-chain alcohols.
• 3-mercapto-1,2,4-triazole building block by reacting with formylhydrazine via acyl thiosemicarbazide intermediate formation.
• S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

Benzyl isothiocyanate has been used in the preparation of S-(N-benzylthiocarbamoyl)-L-glutathione and S-(N-benzylthiocarbamoyl)-L-cysteine.

Safety Information

• Pictograms: GHS08,GHS07
• Signal Word: Danger
• Hazard Statements: H302,H315,H317,H319,H334,H335
• Precautionary Statements: P261 - P264 - P280 - P301 + P312 - P302 + P352 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• Target Organs: Respiratory system
• Storage Class Code: 10 - Combustible liquids
• WGK: WGK 3
• Flash Point(F): 222.8 °F
• Flash Point(C): 106 °C
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves