HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,5-Dihydroxybenzoesure
5-carboxyresorcinol · α-Resorcylic acid · DOHBA · 3,5-DHBA · 3,5-Dihydroxybenzoic · Terbutaline Impurity A · TerButaline Ep Impurity A · Terbutaline Sulfate Impurity A
Identifikatoren & physikalische Daten
| CAS No. | 99-10-5 |
|---|---|
| Summenformel | C7H6O4 |
| Durchschnittliche Molmasse | 154,12 g/mol |
| Monoisotopische Masse | 154,02660867 g/mol |
| SMILES | O=C(O)c1cc(O)cc(O)c1 |
| InChIKey | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
| PubChem CID | 7424 |
| ChEMBL | CHEMBL95308 |
| ChEBI | CHEBI:39912 |
| EC No. | 202-730-7 |
| DTXSID | DTXSID8059184 |
| Lokaler Name | 3,5-Dihydroxybenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| LogP (Verteilungskoeffizient) | 0.86 |
| Schmelzpunkt | 237 °C236-238 °C (dec.) (lit.) |
| Dampfdruck | 0.0000021 [mmHg] |
| Physical Description | Beige powder[Sigma-Aldrich MSDS]Solid |
| Kovats Retention Index | 1617 |
| Siedepunkt | 237.46°C (rough estimate) |
| Dichte | 1.3725 (rough estimate) |
| Brechungsindex | 1.6400 (estimate) |
| Flammpunkt | 200 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Soluble in 50 mg/mL, 95% Ethanol.84 g/L (20 ºC) |
| pKa (Säurekonstante) | 4.04(at 25℃) |
| Aggregatzustand | Powder |
| Farbe | Off-white to beige |
| pH | 2.3 (10g/l, H2O, 25℃) |
| BRN | 2207864 |
| InChI | 1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) |
| InChIKey | UYEMGAFJOZZIFP-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(O)cc(O)c1 |
| LogP (Verteilungskoeffizient) | 0.860 |
| CAS Datenbank | 99-10-5(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3,5-dihydroxy- (99-10-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (90.6%): 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 53 reports by companies from 10 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, 3,5-dihydroxy-Status: Active Update: 08-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34258Benzoic acid, 3,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | Intravenous LD50 (mouse) = 2,000 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.1%)Eye Irrit. 2A (98.1%)STOT SE 3 (90.6%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182990 |
| RTECS-Nr. | VH3708000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 4160 mg/kg |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
| Selbstentzündungstemperatur | >500 °C DIN 51794 |
Anwendungen & Verwendung
Verwenden
3,5-Dihydroxybenzoic Acid is a metabolite of alkylresorcinol in human urine and plasma. 3,5-Dihydroxybenzoic Acid is also used as biomarker of whole grain wheat and rye.