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Oxiniacic Acid
Oxiniacic · Oxyniacin · OXINIACIC ACID · Nicotinic N-oxide · Oxynicotinic acid · RARECHEM AL BO 0712 · TIMTEC-BB SBB004182 · Nicotinic acid oxide
Identifikatoren & physikalische Daten
| CAS No. | 2398-81-4 |
|---|---|
| Summenformel | C6H5NO3 |
| Durchschnittliche Molmasse | 139,11 g/mol |
| Monoisotopische Masse | 139,02694302 g/mol |
| SMILES | O=C(O)c1ccc[n+]([O-])c1 |
| InChIKey | FJCFFCXMEXZEIM-UHFFFAOYSA-N |
| PubChem CID | 16976 |
| ChEMBL | CHEMBL1591725 |
| ChEBI | CHEBI:134763 |
| EC No. | 219-265-0 |
| DTXSID | DTXSID2046543 |
Chemische & physikalische Eigenschaften
| XLogP | -0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 137 |
| Schmelzpunkt | 254-255 °C (dec.)(lit.) |
| Siedepunkt | 255.04°C (rough estimate) |
| Dichte | 1.4429 (rough estimate) |
| Brechungsindex | 1.5423 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | benzene: insoluble |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 3.19±0.10(Predicted) |
| Farbe | Beige |
| Merck | 14,6941 |
| BRN | 115860 |
| InChI | InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9) |
| InChIKey | FJCFFCXMEXZEIM-UHFFFAOYSA-N |
| SMILES | C1[N+]([O-])=CC=CC=1C(O)=O |
| CAS Datenbank | 2398-81-4(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Pyridinecarboxylic acid, 1-oxide(2398-81-4) |
| EPA chemische Informationen | 3-Pyridinecarboxylic acid, 1-oxide (2398-81-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 13-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7350 |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Acute Tox. 4 (66.7%)Skin Irrit. 2 (66.7%)Eye Irrit. 2A (66.7%)STOT SE 3 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333999 |
| R-Sätze (R) | 20/21-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
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