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Benzyl-4-hydroxybenzoat
BENZYL 4-HYDROXYBENZOATE · POB-BZ · BASEPTOL · Parosept · NSC 8080 · Solbrol Z · Nipabenzyl · BENZYLPARABEN
Identifikatoren & physikalische Daten
| CAS No. | 94-18-8 |
|---|---|
| Summenformel | C14H12O3 |
| Durchschnittliche Molmasse | 228,24 g/mol |
| Monoisotopische Masse | 228,07864424 g/mol |
| SMILES | O=C(OCc1ccccc1)c1ccc(O)cc1 |
| InChIKey | MOZDKDIOPSPTBH-UHFFFAOYSA-N |
| PubChem CID | 7180 |
| ChEMBL | CHEMBL447861 |
| ChEBI | CHEBI:34571 |
| EC No. | 202-311-9 |
| DTXSID | DTXSID9022526 |
| Lokaler Name | Benzyl-4-hydroxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 238 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Kosmetika | Cosmetic ingredients (Benzylparaben) -> CIR (Cosmetic Ingredient Review)Antimicrobial |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 158.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9022526] |
| Schmelzpunkt | 109-112 °C(lit.) |
| Siedepunkt | 170℃ |
| Dichte | 1.1799 |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5805 |
| Flammpunkt | 167℃ |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| Löslichkeit | ethanol: soluble25mg/mL, clear, colorless92mg/L(25 ºC) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 8.18±0.15(Predicted) |
| Farbe | White to Almost white |
| BRN | 2115995 |
| Hauptanwendungen | environmental |
| Kosmetik-Inhaltsstoffe Funktionen | PRESERVATIVEANTIMICROBIAL |
| InChI | 1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2 |
| InChIKey | MOZDKDIOPSPTBH-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)C(=O)OCc2ccccc2 |
| LogP (Verteilungskoeffizient) | 2.185 at 25℃ |
| CAS Datenbank | 94-18-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzyl 4-hydroxybenzoate(94-18-8) |
| EPA chemische Informationen | Benzoic acid, 4-hydroxy-, phenylmethyl ester (94-18-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.8% (6 of 339) of reports.WarningH315 (98.2%): 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 339 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-hydroxy-, phenylmethyl esterStatus: Cease Manufacture Update: 04-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17658Benzoic acid, 4-hydroxy-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Parabens: Environment tier II assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (98.2%) |
| Toxizitätsübersicht | The CIR Expert Panel also concluded that the available data are insufficient to support a conclusion of safety for Benzylparaben in cosmetics.The available data are insufficient to support safety |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3077 |
| Zollcode | 29181990 |
| RTECS-Nr. | DH2691000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
An antimicrobial