HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Butoxyphenylessigsure
Brn 1105534 · Einecs 224-904-1 · RARECHEM AL BO 0483 · TIMTEC-BB SBB007692 · Bufexamac impurity A · Bufexamac EP Impurity A · Butoxyphenyl acetic acid · Bufexamac impurity A CRS
Identifikatoren & physikalische Daten
| CAS No. | 4547-57-3 |
|---|---|
| Summenformel | C12H16O3 |
| Durchschnittliche Molmasse | 208,25 g/mol |
| Monoisotopische Masse | 208,10994437 g/mol |
| SMILES | CCCCOc1ccc(CC(=O)O)cc1 |
| InChIKey | KLJMYYFCWBVKEE-UHFFFAOYSA-N |
| PubChem CID | 78304 |
| EC No. | 224-904-1 |
| DTXSID | DTXSID00196518 |
| Lokaler Name | 4-Butoxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 183 |
| Schmelzpunkt | 82-88 °C |
| Siedepunkt | 86-87 °C(Press: 1 Torr) |
| Dichte | 1.093±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.45±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 1105534 |
| InChI | 1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14) |
| InChIKey | KLJMYYFCWBVKEE-UHFFFAOYSA-N |
| SMILES | CCCCOc1ccc(CC(O)=O)cc1 |
| CAS Datenbank | 4547-57-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.7%): 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, 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 46 reports by companies from 6 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 | Acute Tox. 4 (100%)Skin Irrit. 2 (97.8%)Eye Irrit. 2 (97.8%)STOT SE 3 (95.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 2914.79.4000 |
| RTECS-Nr. | AF6945000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Butoxyphenylacetic acid may be used in chemical synthesis studies.