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5-Chlor-o-anissure
5-CHLORO-O-ANISIC ACID · Glyburide IMP · Compound Fr12564 · RARECHEM AL BO 0576 · 5-CHLORO-2-ANISIC ACID · Glyburide IMP Impurity · 2-Carboxy-4-chloroanisole · 5-Chloro-2-methoxybenzoic
Identifikatoren & physikalische Daten
| CAS No. | 3438-16-2 |
|---|---|
| Summenformel | C8H7ClO3 |
| Durchschnittliche Molmasse | 186,59 g/mol |
| Monoisotopische Masse | 186,00837176 g/mol |
| SMILES | COc1ccc(Cl)cc1C(=O)O |
| InChIKey | HULDRQRKKXRXBI-UHFFFAOYSA-N |
| PubChem CID | 76970 |
| EC No. | 222-343-7 |
| DTXSID | DTXSID80187949 |
| Lokaler Name | 5-Chlor-o-anissure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 98-100 °C (lit.) |
| Siedepunkt | 150-152C |
| Dichte | 1,259g/cm |
| Brechungsindex | 1,544-1546 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanol |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.72±0.10(Predicted) |
| Farbe | White to off-white |
| Henry-Konstante | 2.1×103 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| InChI | InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | HULDRQRKKXRXBI-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(Cl)=CC=C1OC |
| LogP (Verteilungskoeffizient) | 2.368 (est) |
| CAS Datenbank | 3438-16-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 11.3% (6 of 53) of reports.WarningH315 (86.8%): 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 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (86.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Chloro-2-methoxybenzoic acid has been used in the synthesis of 5-chloro-2-methoxybenzoates of La(III), Ga(III) and Lu(III).