HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(4-Hydroxyphenyl)propionsure
HPPA · PHLORETIC ACID · Desaminotyrosine · 3-(4-HYDROXYPHENYL)PROPANOIC ACID · p-hydroxyphenyl-propionic acid · Benzenepropanoic acid, 4-hydroxy- · 3-(para-Hydroxyphenyl)-propionic acid · NSC 6559
Identifikatoren & physikalische Daten
| CAS No. | 501-97-3 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | O=C(O)CCc1ccc(O)cc1 |
| InChIKey | NMHMNPHRMNGLLB-UHFFFAOYSA-N |
| PubChem CID | 10394 |
| ChEMBL | CHEMBL1172560 |
| ChEBI | CHEBI:32980 |
| EC No. | 207-931-3 |
| DTXSID | DTXSID2075427 |
| Lokaler Name | 3-(4-Hydroxyphenyl)propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Fusion temperature |
| LogP (Verteilungskoeffizient) | 1.16 |
| Schmelzpunkt | 129 °C129-131 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 254.38°C (rough estimate) |
| Dichte | 1.1708 (rough estimate) |
| Brechungsindex | 1.5286 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)slightly soluble |
| pKa (Säurekonstante) | 4.74±0.10(Predicted) |
| Aggregatzustand | Powder or Granules |
| Farbe | Off-white to beige |
| BRN | 2209841 |
| InChI | 1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) |
| InChIKey | NMHMNPHRMNGLLB-UHFFFAOYSA-N |
| SMILES | OC(=O)CCc1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 1.100 (est) |
| CAS Datenbank | 501-97-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxyphenylpropionic acid(501-97-3) |
| EPA chemische Informationen | Benzenepropanoic acid, 4-hydroxy- (501-97-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 148 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanoic acid, 4-hydroxy-Benzenepropanoic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182990 |
| RTECS-Nr. | MW5342000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 intravenous in mouse: 1809mg/kg |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-(4-Hydroxyphenyl)propionic acid is uses as pharmaceutical intermediates,it is also used as a sensitive fluorogenic substrate for oxidases such as horseradish peroxidase.