염화 벤제토늄

염화벤제토늄 · 벤제토늄클로라이드 · benzethonium · HYAMINE 1622 · HYAMINE · SOLAMIN · banagerm · Benzethonium Chloride Solution

식별자 및 물리적 특성

CAS No.	121-54-0
분자식	C27H42NO2.Cl
평균 분자량	448.1 g/mol
단동위원소 질량	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
현지명	염화 벤제토늄

화학 및 물리적 성질

극성 표면적	18.5
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	12
무거운 원자 수	31
형식 전하	0
복잡도	466
물질 분류	Nitrogen Compounds -> Quaternary Amines
화장품	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(분배 계수)	4.0
냄새	MILD ODOR냄새 없는
맛	VERY BITTER TASTE
Color/Form	COLORLESS CRYSTALS
용해도	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, 투명, 무색
Animal Drugs	Pharmaceuticals -> UK Veterinary Medicines Directorate List
Decomposition	When heated to decomposition it emits very toxic fumes of /hydrogen choride and nitrogen oxides/.
녹는점	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
끓는 점	162℃[at 101 325 Pa]
밀도	0.998 g/mL at 20 °C
증기압	< 0.001 hPa @ 2°C
굴절률	1.5650 (estimate)
저장 조건	2-8°C
물리적 상태	액체
색상	하얀색
용해도	18°C에서 1~5g/100mL
Merck	14,1074
BRN	3898548
안정성	안정성 안정적이지만 흡습성이 있습니다. 강한 산화제, 비누, 음이온 세제, 질산염, 산과 호환되지 않습니다. 빛에 민감합니다.
화장품 원료 기능	항균 방부제항균계면활성제 - 분산형탈취제
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(분배 계수)	1.08 at 20℃
EPA	Benzethonium chloride (121-54-0)
Absorption	cut-off at 300nm in H2O at 0.1M

화학적 성질

Benzethonium chloride occurs as a white crystalline material with a mild odor and very bitter taste.

안전 및 규제

GHS 분류	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
규제 정보	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
기타 안전 정보	IMAP assessments - Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride: Human health tier II assessment
화재 위험	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.
건강 유해성	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.
유해성 요약	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 comaConcentrations of 0.1% to 1% are eye irritants

용도

Benzethonium Chloride USP is used as germicide for pharmaceutical and cosmetic products. (USP grade of Hyamine(R) 1622 crystals).

일반 설명

Odorless white crystals or powder with a very bitter taste. A 1% solution in water is slightly alkaline to litmus.

제조 및 합성 방법

생산 방법

p-Diisobutylphenol is condensed in the presence of a basic catalyst with β,β'-dichlorodiethyl ether to yield 2-[2-[4-(1,1,3,3-tetramethylbutyl) phenoxy]ethoxy]ethyl chloride. Alkaline dimethylamination then produces the corresponding tertiary amine which, after purification by distillation, is dissolved in a suitable organic solvent and treated with benzyl chloride to precipitate benzethonium chloride.