HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(2-Carboxyphenyl)essigsure
2-(CARBOXYMETHYL)BENZOIC ACID · 2-CARBOXYPHENYLACETIC ACID · AKOS AUF2059 · O-carboxylic acid · HOMOPHTHALIC ACID · HomoPhthalicAcidOr · RARECHEM AL BO 1086 · HOMOPHTHALIC DIACID
Identifikatoren & physikalische Daten
| CAS No. | 89-51-0 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | O=C(O)Cc1ccccc1C(=O)O |
| InChIKey | ZHQLTKAVLJKSKR-UHFFFAOYSA-N |
| PubChem CID | 66643 |
| ChEMBL | CHEMBL1229545 |
| EC No. | 201-913-9 |
| DTXSID | DTXSID4058990 |
| Lokaler Name | (2-Carboxyphenyl)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 212 |
| SpringerMaterials Properties | Crystal structure |
| Schmelzpunkt | 178-182 °C (lit.) |
| Siedepunkt | 389.5±17.0 °C(Predicted) |
| Dichte | 1.392±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Dimethylformamide12 g/L (20 ºC) |
| pKa (Säurekonstante) | 3.72±0.36(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white to light yellow or pale green |
| BRN | 1872069 |
| InChI | InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) |
| InChIKey | ZHQLTKAVLJKSKR-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC=C1C(O)=O |
| CAS Datenbank | 89-51-0(CAS DataBase Reference) |
| EPA chemische Informationen | Benzeneacetic acid, 2-carboxy- (89-51-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29173990 |
| RTECS-Nr. | CY1575590 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26-36/37/39-27 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
antidepressant