HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
trans-3-(3-Pyridyl)acrylic acid
AKOS AUF2066 · RARECHEM BK HC S246 · 3-PYRIDYLACRYLIC ACID · B-(3-PYRIDYL)ACRYLIC ACID · 3-(3-Pyridine)acrylic acid · Trans pyridyl acrylic acid · 3-PYRIDIN-3-YL-ACRYLIC ACID · (E)-3-PYRID-3YL)ACRYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 1126-74-5 |
|---|---|
| Summenformel | C8H7NO2 |
| Durchschnittliche Molmasse | 149,15 g/mol |
| Monoisotopische Masse | 149,04767847 g/mol |
| SMILES | O=C(O)/C=C/c1cccnc1 |
| InChIKey | VUVORVXMOLQFMO-ONEGZZNKSA-N |
| PubChem CID | 776396 |
| ChEMBL | CHEMBL1771759 |
| EC No. | 606-291-6 |
| DTXSID | DTXSID701305000 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 165 |
| Löslichkeit | >22.4 [ug/mL] (The mean of the results at pH 7.4) |
| Schmelzpunkt | 232-235 °C (dec.)(lit.) |
| Siedepunkt | 307.6±17.0 °C(Predicted) |
| Dichte | 1.261±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| pKa (Säurekonstante) | 3.13±0.10(Predicted) |
| Aggregatzustand | powder |
| Farbe | White |
| BRN | 113290 |
| InChI | InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/b4-3+ |
| InChIKey | VUVORVXMOLQFMO-ONEGZZNKSA-N |
| SMILES | C(O)(=O)/C=C/C1=CC=CN=C1 |
| CAS Datenbank | 19337-97-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 65 reports by companies from 4 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)Eye Irrit. 2A (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| 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
trans-3-(3-Pyridyl)acrylic acid is a useful synthetic intermediate. It is also used to prepare aminomethyl benzimidazoles, which acts as an inhibitor of gelatinase B. Further, it is used in the preparation of aminopyridines as antibacterial enoyl acyl carrier protein reductase inhibitors.