4593-90-2
| Name | 3-PHENYLBUTYRIC ACID |
| CAS | 4593-90-2 |
| EINECS(EC#) | 224-987-4 |
| Molecular Formula | C10H12O2 |
| MDL Number | MFCD00002725 |
| Molecular Weight | 164.2 |
| MOL File | 4593-90-2.mol |
Chemical Properties
| Melting point | 35-38 °C(lit.) |
| Boiling point | 170-172 °C20 mm Hg(lit.) |
| density | 1.515 g/mL at 25 °C(lit.) |
| refractive index | 1.5160 (estimate) |
| Fp | 77 °F |
| storage temp. | Store at -20°C |
| form | Solid |
| pka | 4.67±0.10(Predicted) |
| color | White to off-white |
| Optical Rotation | -0.1700°(C=1g/100ml CHCL3) |
| Water Solubility | 9.254g/L(30 ºC) |
| BRN | 2044322 |
| InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)C(C)CC(=O)O |
| CAS DataBase Reference | 4593-90-2(CAS DataBase Reference) |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H315-H319-H335 |
| Precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Hazard Codes | Xi,F |
| Risk Statements | |
| Safety Statements | |
| RIDADR | 1325 |
| WGK Germany | 3 |
| HazardClass | 4.1 |
| PackingGroup | III |
| HS Code | 2916399090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |