1. Primary Information
| English name: | Benzyl Isothiocyanate |
| CAS No.: | 622-78-6 |
| Molecular formula: | C8H7NS |
| Molecular weight: | 149.21 g/mol |
| SMILES: | C1=CC=C(C=C1)CN=C=S |
| Structural class: | |
| Other identifiers: |
benzyl isothiocyanate benzylisothiocyanate phenylmethyl isothiocyanate PMITC cpd |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | GC≥98% | 80 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | 98% | 60 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 98% | 208 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | 98% | 744 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
isothiocyanatomethylbenzene
4.2 InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
4.3 InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN=C=S
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
