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Benzethoniumchlorid
benzethonium · HYAMINE 1622 · HYAMINE · SOLAMIN · banagerm · Benzethonium Chloride Solution · solamine · Benzethonium chloride CRS
Identifikatoren & physikalische Daten
| CAS No. | 121-54-0 |
|---|---|
| Summenformel | C27H42NO2.Cl |
| Durchschnittliche Molmasse | 448,1 g/mol |
| Monoisotopische Masse | 447,29040726 g/mol |
| SMILES | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-] |
| InChIKey | UREZNYTWGJKWBI-UHFFFAOYSA-M |
| PubChem CID | 8478 |
| ChEMBL | CHEMBL221753 |
| ChEBI | CHEBI:31264 |
| EC No. | 204-479-9 |
| DTXSID | DTXSID6023810 |
| Lokaler Name | Benzethoniumchlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 18,5 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 12 |
| Schwere Atome | 31 |
| Formalladung | 0 |
| Komplexität | 466 |
| Stoffklassen | Nitrogen Compounds -> Quaternary Amines |
| Kosmetika | Cosmetic ingredients (Benzethonium Chloride) -> CIR (Cosmetic Ingredient Review)Preservative |
| pH | PH OF 1% AQ SOLN IS BETWEEN 4.8 & 5.55.5-7.5 (25℃, 0.1M in H2O) |
| LogP (Verteilungskoeffizient) | 4.0 |
| Geruch | MILD ODOR |
| Geschmack | VERY BITTER TASTE |
| Color/Form | COLORLESS CRYSTALS |
| Löslichkeit | 10 to 50 mg/mL at 64 °F (NTP, 1992)VERY SOL IN WATER GIVING FOAMY, SOAPY SOLNSOL IN ALC, ACETONE, CHLOROFORMSLIGHTLY SOL IN ETHERSolubility in water: very goodH2O: 0.1 M at 20 °C, clear, colorless1-5 g/100 mL at 18 ºC |
| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
| Decomposition | When heated to decomposition it emits very toxic fumes of /hydrogen choride and nitrogen oxides/. |
| Schmelzpunkt | 327 to 331 °F (NTP, 1992)164-166 °C (HOT STAGE)EUTECTIC TEMP: PHENANTHRENE 86 °CBENZANTHRENE 98 °C160-165 °C162-164 °C (lit.) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFRFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Siedepunkt | 162℃[at 101 325 Pa] |
| Dichte | 0.998 g/mL at 20 °C |
| Dampfdruck | < 0.001 hPa @ 2°C |
| Brechungsindex | 1.5650 (estimate) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid |
| Farbe | White |
| Geruch | Odorless |
| Merck | 14,1074 |
| BRN | 3898548 |
| Stabilität | Stability Stable, but hygroscopic. Incompatible with strong oxidizing agents, soap, anionic detergents, nitrates, acids. Light sensitive. |
| Kosmetik-Inhaltsstoffe Funktionen | PRESERVATIVEANTIMICROBIALSURFACTANT - DISPERSINGDEODORANT |
| InChI | 1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H31H/q+1/p-1 |
| InChIKey | UREZNYTWGJKWBI-UHFFFAOYSA-M |
| SMILES | [Cl-].[N+](CCOCCOc2ccc(cc2)C(CC(C)(C)C)(C)C)(Cc1ccccc1)(C)C |
| LogP (Verteilungskoeffizient) | 1.08 at 20℃ |
| CAS Datenbank | 121-54-0(CAS DataBase Reference) |
| EPA chemische Informationen | Benzethonium chloride (121-54-0) |
| Absorption | cut-off at 300nm in H2O at 0.1M |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.3% (5 of 394) of reports.DangerH301 (81%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 394 reports by companies from 25 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chlorideHazard Traits - Hazard Trait UndefinedStatus: Active Update: 28-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20277Benzethonium chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride: Human health tier II assessment |
| Brandgefahren | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include vomiting, collapse, convulsions and coma. Other symptoms may include corrosion or injury to the mucous membranes. It may cause nausea, esophageal damage and necrosis, hypotension and death. It may also cause dyspnea, cyanosis, paralysis of respiratory muscles possibly leading to asphyxia, and central nervous system depression (possibly with convulsions or preceded by excitement). It has depolarizing muscle relaxant properties. It can cause irritation to the skin, eyes, mucous membranes and upper respiratory tract. Intravenous or intrauterine administration may cause hemolysis. |
| Gefahrenübersicht | When used as a spermaticide, can cause vaginal irritationFatal dose by ingestion is 1-3 gramsIn fatal cases after accidental ingestion, patients had vomiting, convulsions, and coma |
Anwendungen & Verwendung
Verwenden
Benzethonium Chloride USP is used as germicide for pharmaceutical and cosmetic products. (USP grade of Hyamine(R) 1622 crystals).