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3-Chlorsalicylsure
3-CHLORO-2-HYDROXYBENZOIC ACID · NSC 18854 · 3-CHLOROSALICYLIC ACID · Salicylic acid, 3-chloro- · 3-chloro-2-hydroxybenzoate · 3-Chlorosalicylic acid 98% · 3-Chlorosalicylic acid,98% · 3-chloro-2-hydroxybenzoiacid
Identifikatoren & physikalische Daten
| CAS No. | 1829-32-9 |
|---|---|
| Summenformel | C7H5ClO3 |
| Durchschnittliche Molmasse | 172,56 g/mol |
| Monoisotopische Masse | 171,9927217 g/mol |
| SMILES | O=C(O)c1cccc(Cl)c1O |
| InChIKey | PPINMMULCRBDOS-UHFFFAOYSA-N |
| PubChem CID | 74585 |
| EC No. | 217-379-5 |
| DTXSID | DTXSID10171356 |
| Lokaler Name | 3-Chlorsalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 160 |
| Schmelzpunkt | 184-186 °C(lit.) |
| Siedepunkt | 291.7±25.0 °C(Predicted) |
| Dichte | 0.863 g/cm3 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Sparingly), Methanol (Slightly) |
| pKa (Säurekonstante) | 2.43±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White |
| InChI | InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | PPINMMULCRBDOS-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC(Cl)=C1O |
| CAS Datenbank | 1829-32-9(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Chlorosalicylic acid(1829-32-9) |
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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 3-Chlorosalicylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918290090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Chlorosalicylic Acid (cas# 1829-32-9) is a compound useful in organic synthesis.