HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-3-hydroxybenzoat
AI320683 · AI3 20683 · AI3-20683 · Between ethyl · AKOS BBS-00000852 · RARECHEM AL BI 0067 · Ethyl 3-hydroxybenzo · m-Ethoxycarbonylphenol
Identifikatoren & physikalische Daten
| CAS No. | 7781-98-8 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | CCOC(=O)c1cccc(O)c1 |
| InChIKey | MWSMNBYIEBRXAL-UHFFFAOYSA-N |
| PubChem CID | 24522 |
| EC No. | 231-951-1 |
| DTXSID | DTXSID10228435 |
| Lokaler Name | Ethyl-3-hydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 156 |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance |
| LogP (Verteilungskoeffizient) | 2.47 |
| Collision Cross Section | 137.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID10228435] |
| Schmelzpunkt | 71-73 °C (lit.) |
| Siedepunkt | 187-188 °C/31 mmHg (lit.) |
| Dichte | 1.0680 |
| Brechungsindex | 1.5286 (estimate) |
| Flammpunkt | 187-188°C/31mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.19±0.10(Predicted) |
| Farbe | White to Light yellow |
| Löslichkeit | slightly soluble |
| BRN | 2208566 |
| InChI | 1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3 |
| InChIKey | MWSMNBYIEBRXAL-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1cccc(O)c1 |
| LogP (Verteilungskoeffizient) | 2.470 |
| CAS Datenbank | 7781-98-8(CAS DataBase Reference) |
| NIST chemische Informationen | Ethyl 3-hydroxybenzoate(7781-98-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.6%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29182900 |
| R-Sätze (R) | 22-37/38-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-37/39-26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralSkin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Ethyl 3-hydroxybenzoate has been used in the synthesis of chiral derivatives of ethyl 3-(2-methylbutyloxy)benzoate and 4-(2-methylbutyloxy)-4′-acetylbiphenyl, via Mitsunobu reaction.