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3-Methoxyphenylessigsure
2-(3-METHOXYPHENYL)ACETIC ACID · AKOS BBS-00006497 · RARECHEM AL BO 0124 · m-Anisyl-acetic Acid · Atenolol Impurity 44 · MethoxyphenylaceticAci · 3-MeO-phenylacetic acid · M-METHOXY-A-TOLUIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 1798-09-0 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COc1cccc(CC(=O)O)c1 |
| InChIKey | LEGPZHPSIPPYIO-UHFFFAOYSA-N |
| PubChem CID | 15719 |
| ChEMBL | CHEMBL345053 |
| ChEBI | CHEBI:88719 |
| EC No. | 217-282-8 |
| DTXSID | DTXSID70170865 |
| Lokaler Name | 3-Methoxyphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 156 |
| Stoffklassen | Other Classes -> Organic Acids |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.5 |
| Dampfdruck | 0.000534 [mmHg] |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 65-69 °C (lit.) |
| Siedepunkt | 306 °C |
| Dichte | 1.1708 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in Chloroform and Ethyl Acetate.SLIGHTLY SOLUBLE |
| Aggregatzustand | Flakes |
| pKa (Säurekonstante) | 4.19±0.10(Predicted) |
| Farbe | White to slightly yellow |
| BRN | 2614004 |
| InChI | InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | LEGPZHPSIPPYIO-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC(OC)=C1 |
| LogP (Verteilungskoeffizient) | 1.500 |
| CAS Datenbank | 1798-09-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, 3-methoxy-(1798-09-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (16.4%): 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 67 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 3-methoxy- |
| Gefahrenübersicht | Intravenous LD50 (mouse) = 180 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS] See Phenylacetic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (16.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189090 |
| RTECS-Nr. | AI8940000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Dam. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
A fluorimetric method for the estimation of 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid) has been developed and applied to normal brain tissue. The presence of homovanillic acid in the caudate nucleus of normal animals of several species has been demonstrated.