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Dimethyl-5-hydroxyisophthalat
TIMTEC-BB SBB000491 · 5-hydroxyMethylphosphate · Dimethyl 5-hydroxyisophtalate · DIMETHYL 5-HYDROXYISOPHTHALATE · 5-HYDROXY-DIMETHYLISOPHTHALATE · Dimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYL · Dimethyl 5-hydroxyisophthalate,99% · DiMethyl 5-hydroxyisophthalate 98%
Identifikatoren & physikalische Daten
| CAS No. | 13036-02-7 |
|---|---|
| Summenformel | C10H10O5 |
| Durchschnittliche Molmasse | 210,18 g/mol |
| Monoisotopische Masse | 210,05282342 g/mol |
| SMILES | COC(=O)c1cc(O)cc(C(=O)OC)c1 |
| InChIKey | DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
| PubChem CID | 83065 |
| EC No. | 235-899-0 |
| DTXSID | DTXSID8065329 |
| Lokaler Name | Dimethyl-5-hydroxyisophthalat |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 226 |
| Schmelzpunkt | 162-164 °C (lit.) |
| Siedepunkt | 360.6±22.0 °C(Predicted) |
| Dichte | 1.284±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)Soluble in water. |
| Aggregatzustand | Powder and/or Lumps |
| pKa (Säurekonstante) | 8.33±0.10(Predicted) |
| Farbe | White to light beige |
| BRN | 2650120 |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3 |
| InChIKey | DOSDTCPDBPRFHQ-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=CC(O)=CC(C(OC)=O)=C1 |
| LogP (Verteilungskoeffizient) | 2.570 (est) |
| CAS Datenbank | 13036-02-7(CAS DataBase Reference) |
| EPA chemische Informationen | Dimethyl 5-hydroxyisophthalate (13036-02-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Dimethyl 5-Hydroxyisophthalate is a useful synthetic intermediate in the synthesis of N,N-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.