Identifikatoren & physikalische Daten
| CAS No. | 611-01-8 |
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| Summenformel | C9H10O2 |
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| Durchschnittliche Molmasse | 150,17 g/mol |
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| Monoisotopische Masse | 150,06807956 g/mol |
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| SMILES | Cc1ccc(C(=O)O)c(C)c1 |
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| InChIKey | BKYWPNROPGQIFZ-UHFFFAOYSA-N |
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| PubChem CID | 11897 |
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| ChEBI | CHEBI:64811 |
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| EC No. | 210-246-2 |
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| DTXSID | DTXSID2060595 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
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| Polarare Oberfläche (TPSA) | 37,3 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 154 |
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| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
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| SpringerMaterials Properties | Boiling point |
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| LogP (Verteilungskoeffizient) | 3.01 |
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| Physical Description | White odorless crystalline powder[Alfa Aesar MSDS] |
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| Schmelzpunkt | 90 °C |
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| Siedepunkt | 268 °C |
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| Dichte | 1.116±0.06 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 4.18±0.25(Predicted) |
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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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Gefahrenübersicht | Pseudocumene metabolite. [ChemIDplus] A skin and strong eye irritant[Alfa Aesar MSDS] See Benzoic acid. See 4-tert-Butylbenzoic acid. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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