3-Cyanobenzoic acid
- Product Name3-Cyanobenzoic acid
- CAS1877-72-1
- MFC8H5NO2
- MW147.13
- EINECS217-511-1
- MOL File1877-72-1.mol
Chemical Properties
| Melting point | 220-224 °C (lit.) |
| Boiling point | 267.22°C (rough estimate) |
| Density | 1.3067 (rough estimate) |
| refractive index | 1.4700 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | DMSO (Slightly), Methanol (Slightly) |
| form | Powder |
| pka | 3.60(at 25℃) |
| color | White to almost white |
| BRN | 1862566 |
| InChI | InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11) |
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(C#N)=C1 |
| CAS DataBase Reference | 1877-72-1(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzoic acid, 3-cyano-(1877-72-1) |
Safety Information
| Hazard Codes | Xi,Xn |
| Risk Statements | 36/37/38-20/21/22 |
| Safety Statements | 26-36-22 |
| RIDADR | 3439 |
| WGK Germany | 3 |
| HazardClass | 6.1 |
| PackingGroup | III |
| HS Code | 29269090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
