HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(1-Imidazolyl)benzoic Acid
BUTTPARK 98\50-48 · RARECHEM AL BO 1657 · 4-(1-IMidazolyl)benzoic Acid · 4-(IMIDAZOL-1-YL)-BENZOIC ACID · 4-(IMidazole-1-yl) benzoic acid · 4-(1H-IMIDAZOLE-1-YL)BENZOICACID · 1-(4-Carboxyphenyl)-1H-imidazole · 4-(1H-Imidazol-1-yl)benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 17616-04-5 |
|---|---|
| Summenformel | C10H8N2O2 |
| Durchschnittliche Molmasse | 188,18 g/mol |
| Monoisotopische Masse | 188,0585775 g/mol |
| SMILES | O=C(O)c1ccc(-n2ccnc2)cc1 |
| InChIKey | LFIDZIWWYNTQOQ-UHFFFAOYSA-N |
| PubChem CID | 736529 |
| ChEMBL | CHEMBL4543910 |
| EC No. | 625-499-8 |
| DTXSID | DTXSID90353057 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 212 |
| Schmelzpunkt | 305 °C (dec.)(lit.) |
| Siedepunkt | 403.6±28.0 °C(Predicted) |
| Dichte | 1.28±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.65±0.10(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14) |
| InChIKey | LFIDZIWWYNTQOQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(N2C=NC=C2)C=C1 |
| CAS Datenbank | 17616-04-5(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 (97.6%): 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 41 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. 2A (100%)STOT SE 3 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29332900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39-36/37/39-22 |
Anwendungen & Verwendung
Verwenden
The series of difunctional organic linkers combining anionic carboxylates and neutral 1H-imidazol-1-yl donors such as 4-(1H-imidazol-1-yl)benzoic acid (HIBA) and 3,5-di(imidazol-1-yl)benzoic acid, which are employed as good candidates for the construction of MOFs[1].