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3,5-bis(tert-butyl)benzoesure
Dibutylbenzoicacid · RARECHEM AL BE 0560 · 5-DI-TERT-BUTYLBENZOIC ACID · 3,5-Di-tert-butylbenzoic acid · 3,5-bis(tert-butyl)benzoic acid · 3,5-Di-tert-butylbenzoicAcid>3,5-Di-tert-butylbenzoic acid 99% · 3,5-Di-tert-butylbenzoic acid, 99%, · BENZOIC ACID, 3,5-BIS(1,1-DIMETHYLETHYL)-
Identifikatoren & physikalische Daten
| CAS No. | 16225-26-6 |
|---|---|
| Summenformel | C15H22O2 |
| Durchschnittliche Molmasse | 234,33 g/mol |
| Monoisotopische Masse | 234,16197994 g/mol |
| SMILES | CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1 |
| InChIKey | NCTSLPBQVXUAHR-UHFFFAOYSA-N |
| PubChem CID | 85339 |
| EC No. | 240-350-3 |
| DTXSID | DTXSID20167341 |
| Lokaler Name | 3,5-bis(tert-butyl)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 258 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 173-175 °C(lit.) |
| Siedepunkt | 361.43°C (estimate) |
| Dichte | 0.9725 (estimate) |
| Brechungsindex | 1.5283 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Powder or Crystalline Powder |
| pKa (Säurekonstante) | 4.40±0.10(Predicted) |
| Farbe | White to off-white |
| Löslichkeit | Insoluble in water. |
| BRN | 981248 |
| InChI | InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17) |
| InChIKey | NCTSLPBQVXUAHR-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1 |
| CAS Datenbank | 16225-26-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (91.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
3,5-Di-tert-butylbenzoic acid is used in the synthesis of 5,5-di-tert-butylanilinium sulfate.