HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(±)-3-Phenylmilchsure
Phenyllactic acid · DL-3-PHENYLLACTIC ACID · DL-β-Phenyllactic acid · 3-Phenyl-2-hydroxypropanoic acid · Ba-2653 · Ai3-50440 · Einecs 212-580-4 · 3-phenyllacticaci
Identifikatoren & physikalische Daten
| CAS No. | 828-01-3 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | O=C(O)C(O)Cc1ccccc1 |
| InChIKey | VOXXWSYKYCBWHO-UHFFFAOYSA-N |
| PubChem CID | 3848 |
| ChEMBL | CHEMBL1778420 |
| ChEBI | CHEBI:25998 |
| EC No. | 212-580-4 |
| DTXSID | DTXSID30862436 |
| Lokaler Name | (±)-3-Phenylmilchsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 150 |
| LogP (Verteilungskoeffizient) | 1.83 |
| Schmelzpunkt | 98 °C95-98 °C |
| Physical Description | Solid |
| Collision Cross Section | 137.8 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Siedepunkt | 254.38°C (rough estimate) |
| Dichte | 1.265 |
| Brechungsindex | 1.5286 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Acetonitrile (Slightly), DMSO (Slightly) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.72±0.10(Predicted) |
| Farbe | Off-white |
| BRN | 2209791 |
| InChI | 1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) |
| InChIKey | VOXXWSYKYCBWHO-UHFFFAOYSA-N |
| SMILES | OC(Cc1ccccc1)C(O)=O |
| LogP (Verteilungskoeffizient) | 0.250 (est) |
| CAS Datenbank | 828-01-3(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Phenyllactic acid (828-01-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.WarningH319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181990 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reagent involved in biological studies of:Enantioselectivity of lipase in transesterificationOxidation by glycolate oxidase and catalase