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D-2-Hydroxy-2-phenylessigsure
L-MANDELIC ACID · (S)-MANDELIC ACID · (S)-2-HYDROXY-2-PHENYLACETIC ACID · L-mandelate · L-(+)-MANDELIC ACID · MANDELIC ACI · (S)-Hydroxyphenylaceticacid · (S)-(+)-ALPHA-HYDROXYPHENYLACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 17199-29-0 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | O=C(O)[C@@H](O)c1ccccc1 |
| InChIKey | IWYDHOAUDWTVEP-ZETCQYMHSA-N |
| PubChem CID | 439616 |
| ChEMBL | CHEMBL58910 |
| ChEBI | CHEBI:32800 |
| EC No. | 241-240-8 |
| DTXSID | DTXSID301014792 |
| Lokaler Name | D-2-Hydroxy-2-phenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| Stoffklassen | Other Classes -> Organic Acids |
| LogP (Verteilungskoeffizient) | 0.62 |
| Löslichkeit | 181.0 mg/mLMethanol (Slightly), Water (Sparingly, Heated)100 g/L (25 ºC) |
| Schmelzpunkt | 120 - 122 °C131-134 °C(lit.) |
| Physical Description | Off-white or white powder[Alfa Aesar MSDS]Solid |
| Dissociation Constants | 3.41 (at 25 °C) |
| Collision Cross Section | 130.6 Ų [M-H]- |
| Siedepunkt | 234.6°C (rough estimate) |
| Dichte | 1.3410 |
| Brechungsindex | 153.5 ° (C=1, H2O) |
| Flammpunkt | >190°C |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.41±0.25(Predicted) |
| Farbe | White to beige-brown |
| pH | 2.1 (60g/l, H2O, 20℃) |
| BRN | 2208678 |
| Stabilität | Stable, but light sensitive. Combustible. Incompatible with strong bases, strong oxidizing agents, strong reducing agents. |
| InChI | 1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 |
| InChIKey | IWYDHOAUDWTVEP-ZETCQYMHSA-N |
| SMILES | O[C@H](C(O)=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 0.550 (est) |
| CAS Datenbank | 17199-29-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, «alpha»-hydroxy-, (s)-(17199-29-0) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.S)- (17199-29-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.5% (3 of 206) of reports.DangerH302 (26.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 206 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, .alpha.-hydroxy-, (S)-Status: Active Update: 07-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27645(S)-(+)-Mandelic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritant that may cause serious eye injuryMay cause liver and kidney injury[Alfa Aesar MSDS] See Mandelic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (26.7%) |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181980 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Dam. 1 |
Anwendungen & Verwendung
Verwenden
(S)-(+)-Mandelic acid is a versatile reagent used in the resolution of racemates and the preparation of amides, Pharmaceutical Intermediates.