548-04-9
| Name | Hypericin |
| CAS | 548-04-9 |
| EINECS(EC#) | 208-941-0 |
| Molecular Formula | C30H16O8 |
| MDL Number | MFCD02100619 |
| Molecular Weight | 504.44 |
| MOL File | 548-04-9.mol |
Chemical Properties
| Melting point | 299-301°C |
| Boiling point | 1020.3±65.0 °C(Predicted) |
| density | 1.915±0.06 g/cm3(Predicted) |
| RTECS | SF8472000 |
| storage temp. | -20°C |
| solubility | 1 M NaOH: 10 mg/mL |
| form | powder |
| pka | 6.91±0.20(Predicted) |
| color | black |
| Water Solubility | Soluble in ethanol, dimethyl sulfoxide, methanol, acetone, ethylmethylketone, pyridine and sodium hydroxide. Insoluble in water. |
| Sensitive | Light Sensitive |
| Merck | 14,4863 |
| BRN | 1917913 |
| Stability: | Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months. |
| InChI | 1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 |
| InChIKey | BTXNYTINYBABQR-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 |
| LogP | 10.827 (est) |
| CAS DataBase Reference | 548-04-9(CAS DataBase Reference) |
Safety Data
| Symbol(GHS) |  GHS07 |
| Signal word | Warning |
| Hazard statements | H302 |
| Precautionary statements | P264-P270-P301+P312-P501 |
| Hazard Codes | Xn |
| Risk Statements | |
| Safety Statements | |
| RIDADR | 2811 |
| WGK Germany | 3 |
| F | 8 |
| HS Code | 29145090 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Acute Tox. 4 Oral |