Benzyl isothiocyanate
ALDRICH/252492 - 98%
Synonym: Benzyl mustard oil; Isothiocyanotaomethylbenzene
CAS Number: 622-78-6
Empirical Formula (Hill Notation): C8H7NS
Molecular Weight: 149.21
EC Number: 210-753-9
MDL Number: MFCD00004819
Linear Formula: C6H5CH2NCS
Product Type: Chemical
| assay | 98% |
| bp | 242-243 °C (lit.) |
| density | 1.125 g/mL at 25 °C (lit.) |
| form | liquid |
| functional group | amine |
| isothiocyanate | |
| phenyl | |
| InChI | 1S/C8H7NS/c10-7-9-6-8-4-2 |
| InChI key | MDKCFLQDBWCQCV-UHFFFAOYSA |
| Quality Level | 200  |
| refractive index | n |
| SMILES string | S=C=NCc1ccccc1 |
| storage temp. | 2-8°C |
| 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-c |
| Application: | Benzyl isothiocyanate has been used in the preparation of S-(N-benzylthiocarbamoyl)-L-g |
| 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. |
| Packaging: | 5, 25 g in glass bottle |
| Symbol |   GHS07,GHS08 |
| Signal word | Danger |
| Hazard statements | H302 - H315 - H317 - H319 - H334 - H335 |
| Precautionary statements | P261 - P264 - P280 - P301 + P312 - P302 + P352 - P305 + P351 + P338 |
| Hazard Codes | Xn |
| Risk Statements | 20/21/22-36/37/38-42/43 |
| Safety Statements | 26-36/37/39 |
| RIDADR | UN 3334 |
| WGK Germany | WGK 3 |
| Flash Point(F) | 222.8 °F |
| Flash Point(C) | 106 °C |
| Purity | 98% |
| bp | 242-243 °C (lit.) |
| Density | 1.125 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| Storage Temp. | 2-8°C |
| UNSPSC | 12352100 |