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5-Methylnicotinic acid
C7H7NO2 · RARECHEM AL BO 2392 · Methomyl Impurity 3 · 5-Methylnicotic acid · 5-METHYLNICOTINIC ACID · 5-Methylnicohinic acid · 5-Methylnicotinicacid,97% · Nicotinic Acid Impurity 28
Identifikatoren & physikalische Daten
| CAS No. | 3222-49-9 |
|---|---|
| Summenformel | C7H7NO2 |
| Durchschnittliche Molmasse | 137,14 g/mol |
| Monoisotopische Masse | 137,04767846 g/mol |
| SMILES | Cc1cncc(C(=O)O)c1 |
| InChIKey | DJDHHXDFKSLEQY-UHFFFAOYSA-N |
| PubChem CID | 256208 |
| ChEMBL | CHEMBL247132 |
| EC No. | 608-720-2 |
| DTXSID | DTXSID60292444 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 136 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 210-212°C |
| Siedepunkt | 303.9±22.0 °C(Predicted) |
| Dichte | 1.230±0.06 g/cm3(Predicted) |
| Dampfdruck | 0.328Pa at 25℃ |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Sparingly soluble (0.083 g/L at 25°C). |
| pKa (Säurekonstante) | 2.27±0.10(Predicted) |
| Aggregatzustand | Solid:particulate/powder |
| BRN | 112288 |
| InChI | InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10) |
| InChIKey | DJDHHXDFKSLEQY-UHFFFAOYSA-N |
| SMILES | C1=NC=C(C)C=C1C(O)=O |
| LogP (Verteilungskoeffizient) | 1.23 |
| CAS Datenbank | 3222-49-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.WarningH315 (98.1%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23894 |
| Hazard Classes and Categories | Skin Irrit. 2 (98.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Methylnicotinic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.