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Domiphenbromid
DOMIPHEN · Domiphenbromide,97% · pddb · oradol · Mr C m · bradosol · bradoral · bradonit
Identifikatoren & physikalische Daten
| CAS No. | 538-71-6 |
|---|---|
| Summenformel | C22H40NO.Br |
| Durchschnittliche Molmasse | 414,5 g/mol |
| Monoisotopische Masse | 413,229327 g/mol |
| SMILES | CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-] |
| InChIKey | OJIYIVCMRYCWSE-UHFFFAOYSA-M |
| PubChem CID | 10866 |
| ChEMBL | CHEMBL486696 |
| ChEBI | CHEBI:31514 |
| EC No. | 208-702-0 |
| DTXSID | DTXSID5033468 |
| Lokaler Name | Domiphenbromid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 9,2 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 15 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 271 |
| Kosmetika | AntiplaqueOral careDeodorantAntimicrobial |
| pH | pH of 10% solution: 6.421% commercial product @ 25 °C: 5.5of 0.1%: 6.8 |
| LogP (Verteilungskoeffizient) | log Kow = 4.20 /Estimated/ |
| Geruch | Mild characteristic odor |
| Geschmack | Bitter |
| Color/Form | Crystals |
| Löslichkeit | Freely soluble in water (100 g/100 mL), much less sol at low temps. Soluble in ethanol, acetone, ethyl acetate, chloroformvery slightly soluble in benzeneDMSO (Slightly), Methanol (Slightly), Water (Slightly)Soluble in ethanol, acetone, ethyl acetate, chloroform and water. Slightly soluble in benzene. |
| Schmelzpunkt | 112-113 °C117-119 °C (lit.) |
| Dampfdruck | 3.1X10-11 mm Hg @ 25 °C /Estimated/ |
| Surface Tension | ... by the capillary rise method, range from 36.75 dynes/cm (10% soln) to 22.08 dynes/cm (0.1% soln). |
| Henry-Konstante | Henry's Law constant = 4.3X10-13 atm-cu m/mole @ 25 °C /Estimated/ |
| Other Experimental Properties | Aqueous solutions are clear, colorless, and foam profusely on shaking. ... Incompatible with soapHydroxyl radical reaction rate constant = 8.6X10-11 cu cm/molec-sec @ 25 °C /Estimated/ |
| Dichte | 1.1411 (rough estimate) |
| Brechungsindex | 1.5570 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Merck | 14,3415 |
| BRN | 3922742 |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIMICROBIALDEODORANTANTIPLAQUEORAL CARE |
| InChI | 1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H31H/q+1/p-1 |
| InChIKey | OJIYIVCMRYCWSE-UHFFFAOYSA-M |
| SMILES | [Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 |
| CAS Datenbank | 538-71-6(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1) (538-71-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide |
| Hazard Classes and Categories | Acute Tox. 4 (16.3%) |
| Entsorgungsverfahren | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations. |
| Probable Routes of Human Exposure | NIOSH (NOES Survey 1981-1983) has statistically estimated that 853 workers (209 of these are female) are potentially exposed to domiphen bromide in the US(1). |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| RTECS-Nr. | BQ2030000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Domiphen is a quaternary ammonium compound and cationic surfactant with antimicrobial activity. It is active against A. viscosus, A. naeslundii, S. mutans, E. coli, and L. monocytogenes bacteria and inhibits C. neoformans yeast growth and spore germination. It also inhibits the human-ether-a-go-go-related gene (hERG) channel (IC50 = 1.5 μM in a whole-cell patch-clamp assay). Formulations containing domiphen have been used as antiseptics, disinfectants, and biocides in industrial, agricultural, veterinary, and clinical applications.
Verwenden
Domiphen bromide is employed as a phase transfer catalyst in synthetic chemistry. It is used as a quaternary ammonium cation with cationic surfactant properties. Further, it is used as an antiseptic and an active pharmaceutical ingredient.