Grundinformationen
- Standard-SMILES
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]- InChIKey
OJIYIVCMRYCWSE-UHFFFAOYSA-M- Summenformel
- C22H40NO.Br
- Durchschnittliche Molmasse
- 414,5 g/mol
- Monoisotopische Masse
- 413,229327
Überblick
Domiphen bromide is an aromatic ether.
Namen und Bezeichner
- Bevorzugter Name
- Domiphen Bromide
- IUPAC
- dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
- Lokaler Name
- Domiphenbromid
- Englischer Name
- Domiphen bromide
- Summenformel
- C22H40BrNO
- Molmasse
- 414.46
Namen und Synonyme
domiphen bromide538-71-6OradolPhenododecinium bromideNSC-39415Bromuro de domifenoBromure de domiphene1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromideDomipheni bromidumDTXSID5033468R4CY19YS7CDodecyldimethyl(2-phenoxyethyl)ammonium bromide
Weitere Namen anzeigen
DOMIPHENDomiphenbromide,97%pddbMr C mbradosolbradoralbradonitfungitex
DTXCID3013468domifene bromuroRefChem:590363A01AB06NSC39415208-702-0Domiphen (bromide)Bradasol
Datenbank-Bezeichner
- CAS
538-71-6- PubChem CID
- 10866
- DTXSID
DTXSID5033468- ChEMBL
CHEMBL486696- ChEBI
CHEBI:31514- UNII
- R4CY19YS7C
- EC Number
- 208-702-0
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 9,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 15
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 271
Experimentelle und physikochemische Eigenschaften
CosmeticsAntiplaque; Oral care; Deodorant; Antimicrobial
pHpH of 10% solution: 6.42; 1% commercial product @ 25 °C: 5.5; of 0.1%: 6.8
LogPlog Kow = 4.20 /Estimated/
OdorMild characteristic odor
TasteBitter
Color/FormCrystals
SolubilityFreely soluble in water (100 g/100 mL), much less sol at low temps. Soluble in ethanol, acetone, ethyl acetate, chloroform; very slightly soluble in benzene
Melting Point112-113 °C
Vapor Pressure3.1X10-11 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's Law ConstantHenry'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 soap
Hydroxyl radical reaction rate constant = 8.6X10-11 cu cm/molec-sec @ 25 °C /Estimated/
Physikochemische Eigenschaften
- Schmelzpunkt
- 117 · 117-119 °C (lit.)
- Dichte
- 1.1411 · 1.1411 (rough estimate)
- Brechungsindex
- 1.557 · 1.5570 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Wasserlöslichkeit
- Soluble in ethanol, acetone, ethyl acetate, chloroform and water. Slightly soluble in benzene.
- Merck
- 14 · 14,3415
- BRN
- 3922742 · 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,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
- InChIKey
- OJIYIVCMRYCWSE-UHFFFAOYSA-M
- SMILES
- [Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
- CAS Datenbank
- 538 · 538-71-6(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1) (538-71-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (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.
Gefahrenhinweise
Regulatory InformationChemical: 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
Sicherheit und Schutzausrüstung
Disposal Methods
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 quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Toxikologische Informationen
Probable Routes of Human ExposureNIOSH (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).
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 3
- RTECS-Nr.
- BQ2030000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 538-71-6(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Mechanism of ActionDomiphen bromide is a quaternary antiseptic with actions and uses similar to those of cationic surfactants.
Verwendung und Herstellung
Uses
Medication
Anti-infective (topical)
Formulations/PreparationsTrade names: Bradosol Bromide, Oradol, Modicare, Neo-Bradoral
Household ProductsInformation on 15 consumer products that contain Domiphen bromide in the following categories is provided:
Use ClassificationCosmetics -> Antiplaque; Oral care; Deodorant; Antimicrobial
General Manufacturing Information
1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1): ACTIVE
Prepared by heating phenoxyethyldimethylamine with dodecyl bromide
Anwendungen
BeschreibungDomiphen 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.
VerwendenDomiphen 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.
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Vorgelagerte Rohstoffe
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