8-Chlorotheophylline
- Product Name8-Chlorotheophylline
- CAS85-18-7
- MFC7H7ClN4O2
- MW214.61
- EINECS201-590-4
- MOL File85-18-7.mol
Chemical Properties
| Melting point | 290 °C (dec.)(lit.) |
| Boiling point | 455.0±55.0 °C(Predicted) |
| Density | 1.8869 (rough estimate) |
| refractive index | 1.5560 (estimate) |
| storage temp. | Inert atmosphere,2-8°C |
| solubility | Soluble in sodium hydroxide. |
| pka | pKa 5.28 (Uncertain) |
| form | Solid |
| color | White to Off-White |
| Water Solubility | SLIGHTLY SOLUBLE |
| BRN | 203068 |
| InChI | InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) |
| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
| SMILES | N1C2=C(N(C)C(=O)N(C)C2=O)NC=1Cl |
| CAS DataBase Reference | 85-18-7(CAS DataBase Reference) |
| NIST Chemistry Reference | 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-(85-18-7) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 20/21/22-36/37/38-22 |
| Safety Statements | 36-37/39-26 |
| RIDADR | 2811 |
| WGK Germany | 3 |
| RTECS | XH5063000 |
| HazardClass | 6.1(b) |
| PackingGroup | III |
| HS Code | 29395900 |
