Identifikatoren & physikalische Daten
| CAS No. | 90-80-6 |
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| Summenformel | C6H7BO2 |
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| Durchschnittliche Molmasse | 121,93 g/mol |
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| SMILES | OB(O)c1ccccc1 |
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| InChIKey | HXITXNWTGFUOAU-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL21485 |
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| ChEBI | CHEBI:44923 |
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| EC No. | 202-701-9 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 40,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 79,1 |
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| Stoffklassen | Metals -> Metalloid Compounds (Boron) |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| Siedepunkt | 219 °C @760 [mm Hg] |
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| Dampfdruck | 0.00000856 [mmHg] |
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| Physical Description | Solid[Merck Index] White to off-white hygroscopic solid[Acros Organics MSDS] |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (96.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 208 reports by companies from 17 notifications to the ECHA C&L Inventory. |
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| Regulatorische Informationen | Chemical: Boronic acid, phenyl-Benzeneboronic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Gefahrenübersicht | Spontaneously converts to benzene boronic anhydride (C6-H5-B-O) in dry air[Merck Index] An irritantHarmful by ingestion[Acros Organics MSDS] See Boron. |
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| Hazard Classes and Categories | Acute Tox. 4 (96.6%) |
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| Protective Action Criteria (PAC) | 2.2 [mg/m3]24 [mg/m3]150 [mg/m3] |
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