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HCID 108Erstellt: 25. Oktober 2026
3-Pyridylessigsure
2-(Pyridin-3-yl)acetic acid · 3-PYRIDINEACETIC ACID · Toneon · Coletin · Minedil · Piridil · Lessterol · Piristerol
https://huagongshe.com/de/chemical/108
Identifikatoren & physikalische Daten
| CAS No. | 501-81-5 |
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| Summenformel | C7H7NO2 |
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| Durchschnittliche Molmasse | 137,14 g/mol |
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| Monoisotopische Masse | 137,04767846 g/mol |
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| SMILES | O=C(O)Cc1cccnc1 |
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| InChIKey | WGNUNYPERJMVRM-UHFFFAOYSA-N |
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| PubChem CID | 108 |
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| ChEMBL | CHEMBL1741437 |
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| ChEBI | CHEBI:86390 |
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| EC No. | 207-928-7 |
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| DTXSID | DTXSID3060110 |
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| Lokaler Name | 3-Pyridylessigsure |
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Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
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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 | 2 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 125 |
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| LogP (Verteilungskoeffizient) | -2.42 |
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| Physical Description | Solid |
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| Schmelzpunkt | 144-146°C |
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| Siedepunkt | 301.6±17.0 °C(Predicted) |
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| Dichte | 1.245±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | Inert atmosphere,Room Temperature |
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| Löslichkeit | Soluble in DMSO |
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| Aggregatzustand | crystalline solid |
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| pKa (Säurekonstante) | 3.59±0.10(Predicted) |
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| Farbe | White to off-white |
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| InChI | InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) |
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| InChIKey | WGNUNYPERJMVRM-UHFFFAOYSA-N |
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| SMILES | C1=NC=CC=C1CC(O)=O |
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| CAS Datenbank | 501-81-5(CAS DataBase Reference) |
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| EPA chemische Informationen | 3-Pyridineacetic acid (501-81-5) |
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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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral] |
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| Regulatorische Informationen | Status: Active Update: 22-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33252 |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%)Acute Tox. 4 (84.8%) |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29339900 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 26-36/37/39-36 |
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