Showing Metabocard for phenylpropanonitrile (BASm0007373)
| Common Name | Phenylpropanonitrile |
|---|---|
| Description | Benzenepropanenitrile is found in brassicas. Benzenepropanenitrile is a constituent of Brassica napus (rape seed) and Nasturtium officinale (water cress) |
| Structure | |
| Molecular Formula | C9H9N |
| Average Mass | 131.17450 |
| Monoisotopic Mass | 131.07350 |
| IUPAC Name | 3-phenylpropanenitrile |
| Traditional Name | Benzylacetonitrile |
| CAS Registry Number | 645-59-0 |
| SMILES | N#CCCc1ccccc1 |
| InChI Identifier | InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 |
| InChI Key | ACRWYXSKEHUQDB-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:85426 |
| HMDB ID | HMDB0034236 |
| State | Liquid |
| Water Solubility | 2.15e+00 g/l |
| logP | 1.94 |
| logS | -1.79 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 23.79 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 40.95 m³·mol⁻¹ |
| Polarizability | 14.84 |