HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(4-Tert-butylphenoxy)acetic acid
NSC 8481 · TAC acid · AKOS B006491 · AKOS BBB/265 · ART-CHEM-BB B006491 · LABOTEST-BB LT01143377 · 4-t-Butylphenoxyacetic Acid · p-tert-Butylphenoxyacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 1798-04-5 |
|---|---|
| Summenformel | C12H16O3 |
| Durchschnittliche Molmasse | 208,25 g/mol |
| Monoisotopische Masse | 208,10994437 g/mol |
| SMILES | CC(C)(C)c1ccc(OCC(=O)O)cc1 |
| InChIKey | FBIGAJNVRFKBJL-UHFFFAOYSA-N |
| PubChem CID | 15718 |
| ChEMBL | CHEMBL435539 |
| ChEBI | CHEBI:186680 |
| EC No. | 681-568-2 |
| DTXSID | DTXSID50170863 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 209 |
| Schmelzpunkt | 96 °C(lit.) |
| Siedepunkt | 325.4±25.0 °C(Predicted) |
| Dichte | 1.088±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Löslichkeit | Sparingly Soluble (0.56 g/L) (25°C), Calc. |
| pKa (Säurekonstante) | 3.22±0.10(Predicted) |
| BRN | 2368208 |
| InChI | InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14) |
| InChIKey | FBIGAJNVRFKBJL-UHFFFAOYSA-N |
| SMILES | C(O)(=O)COC1=CC=C(C(C)(C)C)C=C1 |
| CAS Datenbank | 1798-04-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Applied as a reagent for the TAC protective group in nucleosides.