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3,5-Di-tert-butylbrenzcatechin
3,5-DTBC · 3,5-di-t-Butylcatechol · TIMTEC-BB SBB007986 · 3,5-bis(1,1-dimethylethy · 3,5-DI-TERT-BUTYCATECHOL · 3,5-DI-TERT-BUTYLCATECHOL · DI-3,5-TERT-BUTYLCATECHOL · 3,5-DI-TERT-BUTYHLCATECHOL
Identifikatoren & physikalische Daten
| CAS No. | 1020-31-1 |
|---|---|
| Summenformel | C14H22O2 |
| Durchschnittliche Molmasse | 222,32 g/mol |
| Monoisotopische Masse | 222,16197994 g/mol |
| SMILES | CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1 |
| InChIKey | PJZLSMMERMMQBJ-UHFFFAOYSA-N |
| PubChem CID | 66099 |
| ChEMBL | CHEMBL1795400 |
| EC No. | 213-816-9 |
| DTXSID | DTXSID4061414 |
| Lokaler Name | 3,5-Di-tert-butylbrenzcatechin |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 234 |
| Stoffklassen | Other Classes -> Phenols |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | White to light brown solid[Alfa Aesar MSDS] |
| Schmelzpunkt | 95-100 °C(lit.) |
| Siedepunkt | 145 °C / 5mmHg |
| Dichte | 1.0200 (rough estimate) |
| Brechungsindex | 1.4576 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 10.04±0.15(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to pale brown |
| Löslichkeit | Insoluble in water. |
| BRN | 1370212 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3 |
| InChIKey | PJZLSMMERMMQBJ-UHFFFAOYSA-N |
| SMILES | C1(O)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O |
| CAS Datenbank | 1020-31-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-(1020-31-1) |
| EPA chemische Informationen | 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- (1020-31-1) |
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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- |
| Gefahrenübersicht | A skin, respiratory tract, and strong eye irritant[Alfa Aesar MSDS] See 4-tert-Butylcatechol. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29072900 |
| 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
It is an important raw material and intermediate used in organic synthesis, Pharmaceuticals, agrochemicals and dyestuffs.