5689-33-8
| Name | 3-(CYANOMETHYL)BENZOIC ACID |
| CAS | 5689-33-8 |
| Molecular Formula | C9H7NO2 |
| MDL Number | MFCD08234486 |
| Molecular Weight | 161.16 |
| MOL File | 5689-33-8.mol |
Chemical Properties
| Melting point | 175-176℃ (ethanol, 25% ) |
| Boiling point | 371.6±25.0 °C(Predicted) |
| density | 1.257±0.06 g/cm3(Predicted) |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | DMSO, Methanol (Slightly) |
| form | Solid |
| pka | 4.04±0.10(Predicted) |
| color | White |
| Major Application | pharmaceutical small molecule |
| InChI | 1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12) |
| InChIKey | DATIHVJZEPOWPT-UHFFFAOYSA-N |
| SMILES | N#CCc1cc(ccc1)C(=O)O |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H302-H315-H319-H335 |
| Precautionary statements | P261-P305+P351+P338 |
| WGK Germany | WGK 3 |
| HS Code | 2926907090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 |
