HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
o-Hydroxyphenylessigsure
2-(2-HYDROXYPHENYL)ACETIC ACID · Glycopyrronium Bromide EP Impurity C · 2-HPAA · NSC 62000 · 6-APA Impurity 6 · Valine Impurity 73 · 2-Hydroxyphenlacetic · hydroxyphenylacetate
Identifikatoren & physikalische Daten
| CAS No. | 614-75-5 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734411 g/mol |
| SMILES | O=C(O)Cc1ccccc1O |
| InChIKey | CCVYRRGZDBSHFU-UHFFFAOYSA-N |
| PubChem CID | 11970 |
| ChEMBL | CHEMBL240714 |
| ChEBI | CHEBI:28478 |
| EC No. | 210-393-2 |
| DTXSID | DTXSID1060633 |
| Lokaler Name | o-Hydroxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 144 |
| LogP (Verteilungskoeffizient) | 0.85 |
| Löslichkeit | 44 mg/mLMethanol, WaterSoluble in Methanol and Water. |
| Schmelzpunkt | 145 - 147 °C145-147 °C (lit.) |
| Dampfdruck | 0.0000555 [mmHg] |
| Physical Description | Beige powder[Sigma-Aldrich MSDS]Solid |
| Collision Cross Section | 130.1 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]130.7 Ų [M-H]- |
| Siedepunkt | 240°C (estimate) |
| Dichte | 1.2143 (rough estimate) |
| Brechungsindex | 1.4945 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.17±0.10(Predicted) |
| Farbe | Light pink to light brown |
| BRN | 908000 |
| InChI | InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) |
| InChIKey | CCVYRRGZDBSHFU-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC=C1O |
| CAS Datenbank | 614-75-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, 2-hydroxy-(614-75-5) |
| EPA chemische Informationen | 2-Hydroxyphenylacetic acid (614-75-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 75 reports by companies from 8 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. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 2-hydroxy- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | An irritant that may cause tissue destruction and serious eye injury on prolonged or repeated exposure[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98.7%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
Anwendungen & Verwendung
Verwenden
2-Hydroxyphenylacetic Acid is an intermediate in the synthesis of atenolol and 3,4-dihydroxyphenylacetic acid.