기본 정보
- 표준 SMILES
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]- InChIKey
OJIYIVCMRYCWSE-UHFFFAOYSA-M- 분자식
- C22H40NO.Br
- 평균 분자량
- 414.5 g/mol
- 단동위원소 질량
- 413.229327
개요
Domiphen bromide is an aromatic ether.
이름 및 식별자
- 우선 이름
- Domiphen Bromide
- IUPAC
- dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
- 현지명
- 도미펜 브로마이드
- 영어명
- Domiphen bromide
- 분자식
- C22H40BrNO
- 분자량
- 414.46
이름 및 동의어
domiphen bromide538-71-6OradolPhenododecinium bromideNSC-39415Bromuro de domifenoBromure de domiphene1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromideDomipheni bromidumDTXSID5033468R4CY19YS7CDodecyldimethyl(2-phenoxyethyl)ammonium bromide
이름 더 보기
도미펜브로마이드도미펜 브로마이드DOMIPHENDomiphenbromide,97%pddbMr C mbradosolbradoralbradonitfungitex
DTXCID3013468domifene bromuroRefChem:590363A01AB06NSC39415208-702-0Domiphen (bromide)Bradasol
데이터베이스 식별자
- CAS
538-71-6- PubChem CID
- 10866
- DTXSID
DTXSID5033468- ChEMBL
CHEMBL486696- ChEBI
CHEBI:31514- UNII
- R4CY19YS7C
- EC Number
- 208-702-0
물성
구조 계산 물성
- 극성 표면적
- 9.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 271
실험 및 물리화학적 성질
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/
물리화학적 성질
- 녹는점
- 117 · 117-119 °C (lit.)
- 밀도
- 1.1411 · 1.1411 (rough estimate)
- 굴절률
- 1.557 · 1.5570 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨), 물(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 수용성
- 에탄올, 아세톤, 에틸 아세테이트, 클로로포름 및 물에 용해됩니다. 벤젠에 약간 용해됩니다.
- Merck
- 14 · 14,3415
- BRN
- 3922742 · 3922742
- 화장품 원료 기능
- 항균탈취제안티플라크구강 관리
- 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
- EPA
- 1 · 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1) (538-71-6)
안전 및 규제
GHS 분류
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.
유해성 정보
Regulatory InformationChemical: 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
안전 및 보호
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.
독성 정보
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).
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BQ2030000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- KE-11771
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 538-71-6(Hazardous Substances Data)
화학 및 산업
약리 정보
Mechanism of ActionDomiphen bromide is a quaternary antiseptic with actions and uses similar to those of cationic surfactants.
용도 및 제조
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
응용 분야
개요Domiphen 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.
용도Domiphen 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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