Identifikatoren & physikalische Daten
| CAS No. | 32075-31-3 |
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| Summenformel | C6H5NO2 |
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| Durchschnittliche Molmasse | 123,11 g/mol |
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| Monoisotopische Masse | 123,0320284 g/mol |
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| SMILES | O=C(O)c1ccccn1 |
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| InChIKey | SIOXPEMLGUPBBT-UHFFFAOYSA-N |
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| PubChem CID | 1018 |
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| ChEMBL | CHEMBL72628 |
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| ChEBI | CHEBI:28747 |
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| EC No. | 202-719-7 |
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| DTXSID | DTXSID7031903 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
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| Polarare Oberfläche (TPSA) | 50,2 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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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 | 114 |
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| Stoffklassen | Nitrogen Compounds -> Pyridines |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| SpringerMaterials Properties | Chemical shift |
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| LogP (Verteilungskoeffizient) | 0.72-1.0 |
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| Löslichkeit | 960 mg/mL at 20 °C>18.5 [ug/mL] (The mean of the results at pH 7.4) |
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| Schmelzpunkt | 136.5 °C |
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| Dampfdruck | 0.00789 [mmHg] |
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| Physical Description | White or off-white crystalline powder[MSDSonline]Solid |
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| Dissociation Constants | 0.99 |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 179 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | Chemical: 2-Pyridinecarboxylic acidStatus: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/241002-Pyridinecarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
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| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
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| Gefahrenübersicht | An eye irritant[eChemPortal: ERMA] An irritant[MSDSonline] See Pyridine. |
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| Hazard Classes and Categories | Acute Tox. 4 (93.9%) |
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| Protective Action Criteria (PAC) | 1.2 [mg/m3]13 [mg/m3]78 [mg/m3] |
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