HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 12490Erstellt: 26. Oktober 2026
4-Hydroxyisophthalsure
4-hipa · NSC 2445 · Eupirina · Aspirin IMpurity B · Aspirin Impurity 2 · RARECHEM AL BE 0104 · 4-Hydroxyisophthalic · Aspirin EP IMpurity B
https://huagongshe.com/de/chemical/12490
Identifikatoren & physikalische Daten
| CAS No. | 636-46-4 |
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| Summenformel | C8H6O5 |
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| Durchschnittliche Molmasse | 182,13 g/mol |
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| Monoisotopische Masse | 182,02152329 g/mol |
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| SMILES | O=C(O)c1ccc(O)c(C(=O)O)c1 |
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| InChIKey | BCEQKAQCUWUNML-UHFFFAOYSA-N |
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| PubChem CID | 12490 |
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| ChEBI | CHEBI:229985 |
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| EC No. | 211-258-0 |
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| DTXSID | DTXSID50862332 |
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| Lokaler Name | 4-Hydroxyisophthalsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
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| Polarare Oberfläche (TPSA) | 94,8 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 225 |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| Schmelzpunkt | >300°C |
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| Siedepunkt | 310 C |
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| Dichte | 1.4411 (rough estimate) |
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| Brechungsindex | 1.5690 (estimate) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)0.3g/L(24 ºC) |
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| Aggregatzustand | solid |
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| pKa (Säurekonstante) | 2+-.0.10(Predicted) |
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| Farbe | White to Pale Purple |
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| Merck | 14,4827 |
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| Stabilität | Hygroscopic |
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| InChI | 1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) |
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| InChIKey | BCEQKAQCUWUNML-UHFFFAOYSA-N |
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| SMILES | OC(C1=CC(C(O)=O)=C(O)C=C1)=O |
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| CAS Datenbank | 636-46-4(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (95.7%): 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 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (95.7%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29182900 |
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| RTECS-Nr. | NT2544000 |
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| R-Sätze (R) | 36/37/38-41-22-36/38 |
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| Gefahrensymbole | Xi,Xn |
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| Sicherheitshinweise (S) | 26-36/37/39-36-39-6 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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