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2,4-Dihydroxybenzoesure
2,4-Dhba · 2,4-Dihydrox · BETA-RESORCYLIC ACID · 2,4-Dihydroxybenzoesure · 4-Dihydroxybenzoic acid · Sodium aminosalicylate Impurity 3 · 2,4-Dihydroxybenzoic Acid, ≥ 98.0% · 2,4-DIHYDROXYBENZOIC ACID / BETA-RESORCYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 89-86-1 |
|---|---|
| Summenformel | C7H6O4 |
| Durchschnittliche Molmasse | 154,12 g/mol |
| Monoisotopische Masse | 154,02660867 g/mol |
| SMILES | O=C(O)c1ccc(O)cc1O |
| InChIKey | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| PubChem CID | 1491 |
| ChEMBL | CHEMBL328910 |
| ChEBI | CHEBI:42094 |
| EC No. | 201-946-9 |
| DTXSID | DTXSID0025074 |
| Lokaler Name | 2,4-Dihydroxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 157 |
| LogP (Verteilungskoeffizient) | 1.63 |
| Löslichkeit | 57805.78 mg/mL at 25 °Csoluble in hot water, organic solvents, oilssoluble (in ethanol)8g/l8 g/L (20 ºC) |
| Siedepunkt | 309.00 to 310.00 °C. @ 760.00 mm Hg237.46°C (rough estimate) |
| Schmelzpunkt | 226218 - 219 °C208-211 °C (dec.) (lit.) |
| Dampfdruck | 0.0000021 [mmHg]0Pa at 25℃ |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS]hydrated white crystals with a faint phenolic odour |
| Dissociation Constants | 3.11 (at 25 °C) |
| Kovats Retention Index | 1532 |
| Dichte | 1.3725 (rough estimate) |
| Brechungsindex | 1.6710 (estimate) |
| FEMA | 3798 | 2,4-DIHYDROXYBENZOIC ACID |
| Flammpunkt | 200 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.11, 8.55, 14.0(at 25℃) |
| Farbe | Cream to slightly beige or pink |
| Geruch | at 100.00%. mild phenolic |
| Biologische Quelle | synthetic |
| Merck | 14,8157 |
| JECFA Number | 908 |
| BRN | 1946213 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING - MISCELLANEOUS |
| InChI | 1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) |
| InChIKey | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(O)cc1O |
| LogP (Verteilungskoeffizient) | 0.98 at 23℃ and pH3.5 |
| CAS Datenbank | 89-86-1(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4-Dihydroxybenzoic acid(89-86-1) |
| EPA chemische Informationen | 2,4-Resorcylic acid (89-86-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 55 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2,4-dihydroxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 03-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26724Status: Active Update: 16-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20707Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) > 800 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (89.1%)Eye Irrit. 2A (90.9%)STOT SE 3 (87.3%) |
| Protective Action Criteria (PAC) | 10 [mg/m3]110 [mg/m3]660 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182990 |
| RTECS-Nr. | VH3708050 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Skin Sens. 1 |
Anwendungen & Verwendung
Beschreibung
Die 2,4-Dihydroxybenzoesäure bildet farblose, mäßig wasserlösliche Kristalle. Die Verbindung besitzt nur wissenschaftliches Interesse.
Occurrence
Reported present in avocados, beer, red wine, roast coffee, sherry, smoked sausage and white wine
Verwenden
2,4-Dihydroxybenzoic acid is used in Intermediates, Plasticizers, Plastic and Rubber Products, a organic building block.
Herstellung & Synthese
synthetische
Prepared from resorcinol and potassium bicarbonate in glycerol or water by heating and passing carbon dioxide through the mixture.