1877-72-1
| Name | 3-Cyanobenzoic acid |
| CAS | 1877-72-1 |
| EINECS(EC#) | 217-511-1 |
| Molecular Formula | C8H5NO2 |
| MDL Number | MFCD00002486 |
| Molecular Weight | 147.13 |
| MOL File | 1877-72-1.mol |
Chemical Properties
| Appearance | White Powder |
| 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. | Store at RT. |
| 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 Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P302+P352-P305+P351+P338 |
| Hazard Codes | Xi,Xn |
| Risk Statements | |
| Safety Statements | |
| 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 |