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m-Chlorphenylessigsure
2-(3-chlorophenyl)acetic acid · Benzeneacetic acid, 3-chloro- · AMG-232-001 · 3-chloroacetate · 3-- acetic acid · RARECHEM AL BO 0122 · 3-chlorophenylacetic · m-Chlorophenylacetic
Identifikatoren & physikalische Daten
| CAS No. | 1878-65-5 |
|---|---|
| Summenformel | C8H7ClO2 |
| Durchschnittliche Molmasse | 170,59 g/mol |
| Monoisotopische Masse | 170,01345714 g/mol |
| SMILES | O=C(O)Cc1cccc(Cl)c1 |
| InChIKey | WFPMUFXQDKMVCO-UHFFFAOYSA-N |
| PubChem CID | 15879 |
| ChEMBL | CHEMBL335792 |
| EC No. | 217-520-0 |
| DTXSID | DTXSID5075151 |
| Lokaler Name | m-Chlorphenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 2.09 |
| Schmelzpunkt | 76-79 °C (lit.) |
| Siedepunkt | 241.44°C (rough estimate) |
| Dichte | 1.2315 (rough estimate) |
| Brechungsindex | 1.5660 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clear, colorless |
| pKa (Säurekonstante) | 4.14(at 25℃) |
| Aggregatzustand | Shiny Flakes and Chunks |
| Farbe | White |
| BRN | 2045103 |
| InChI | InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | WFPMUFXQDKMVCO-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC(Cl)=C1 |
| CAS Datenbank | 1878-65-5(CAS DataBase Reference) |
| NIST chemische Informationen | (M-chlorophenyl)acetic acid(1878-65-5) |
| EPA chemische Informationen | 3-Chlorophenylacetic acid (1878-65-5) |
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 3-chloro- |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Ortho-, meta-, and para-chlorophenylacetic acids are all potent plant growth regulators and herbicides. 3-Chlorophenylacetic acid is the meta-isomer among them. Chlorophenylacetic acids are used in the synthesis of oxindoles and organoantimony complexes; the resulting compounds exhibit biocidal, fungicidal, and antioxidant properties[1].