HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(m-Hydroxyphenyl)propionsure
3-(3-Hydroxyphenyl)propanoic acid · 3-Hydroxyphenylpropionic acid · dihydro-3-coumaric acid · m-hydroxy-hydrocinnamic acid · IFLAB-BB F2119-0005 · Esmolol Impurity 22 · Esmolol Impurity 29 · M-HYDROCOUMARIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 621-54-5 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | O=C(O)CCc1cccc(O)c1 |
| InChIKey | QVWAEZJXDYOKEH-UHFFFAOYSA-N |
| PubChem CID | 91 |
| ChEMBL | CHEMBL134401 |
| ChEBI | CHEBI:1427 |
| EC No. | 210-692-8 |
| DTXSID | DTXSID00211154 |
| Lokaler Name | 3-(m-Hydroxyphenyl)propionsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 156 |
| Physical Description | Solid |
| Collision Cross Section | 136.11 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Schmelzpunkt | 111 °C |
| Siedepunkt | 355℃ |
| Dichte | 1.260 |
| Flammpunkt | 182℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform and methanol. |
| pKa (Säurekonstante) | 4.68±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Pale Beige to Light Brown |
| BRN | 1947445 |
| InChI | InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12) |
| InChIKey | QVWAEZJXDYOKEH-UHFFFAOYSA-N |
| SMILES | C1(CCC(O)=O)=CC=CC(O)=C1 |
| CAS Datenbank | 621-54-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.5%) |
| Zollcode | 29163990 |
| RTECS-Nr. | MW5340000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Verwenden
3-Hydroxyphenylpropionic Acid was found as an urinary metabolite of Procyanidins in pigs. 3-Hydroxyphenylpropionic Acid is also an intermediate in the synthesis of various organic synthetic products .