6,7,9,10,17,18,20,21-옥타히드로디벤조(베타,카파)(1,4,7,10,13,16) 헥사옥사시클로옥타디신
Dibenzo-18-crown-6
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기본 정보
- CAS
14187-32-7- 표준 SMILES
c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2- InChIKey
YSSSPARMOAYJTE-UHFFFAOYSA-N- 분자식
- C20H24O6
- 평균 분자량
- 360.4 g/mol
- 단동위원소 질량
- 360.15728849
개요
Dibenzo-18-crown-6 is a crown ether that is 18-crown-6 ortho-fused to two benzene rings at positions 8-9 and 17-18. It has a role as a phase-transfer catalyst. It is a member of benzenes and a crown ether.
이름 및 식별자
- 우선 이름
- Dibenzo-18-crown-6
- IUPAC
- 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
- 현지명
- 6,7,9,10,17,18,20,21-옥타히드로디벤조(베타,카파)(1,4,7,10,13,16) 헥사옥사시클로옥타디신
- 영어명
- Dibenzo-18-crown-6
- 분자식
- C20H24O6
- 분자량
- 360.4
이름 및 동의어
DIBENZO-18-CROWN-614187-32-7Dibenzo-18-crown-6-etherCrown 18Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-2,3:11,12-Dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane0A7W45JCS9Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecane2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaeneNSC-147771Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecaneDTXSID6022428
이름 더 보기
6,7,9,10,17,18,20,21-옥타히드로디벤조(베타,카파)(1,4,7,10,13,16)헥사옥사사이클로옥타덴느6,7,9,10,17,18,20,21-옥타히드로디벤조(베타,카파)(1,4,7,10,13,16)헥사옥사시클로옥타디신6,7,9,10,17,18,20,21-옥타히드로디벤조(베타,카파)(1,4,7,10,13,16)헥사옥사사이클로...DB18C6ibenzo-18-crown-66,7,9,10,12,13,15,16-Octahydrodibenzo[b,e][1,4,7,10,13,16]hexaoxacyclooctadecinecrown18crown-18DibenzocrownDibenzo-18-crown-8
CHEBI:358732Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-2,5,8,15,18,21-hexaoxatricyclo(20.4.0.09,14)hexacosa-1(26),9,11,13,22,24-hexaeneRefChem:132840DTXCID802428238-041-36,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecineMFCD00005098
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 55.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 300
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesFusion temperature
LogP2.2
Physical DescriptionLight beige fibers or powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 162 · 162-164 °C (lit.)
- 끓는 점
- 380 · 380-384 °C (679 mmHg)
- 밀도
- 1.1801 · 1.1801 (rough estimate)
- 굴절률
- 1.52 · 1.5200 (estimate)
- 인화점
- 380 · 380-384°C/679mm
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.007 g/L · 0.007g/L
- 물리적 상태
- 푹신한 가루
- 색상
- 흰색에서 약간 베이지색
- 수용성
- 난용성
- Merck
- 14 · 14,2602
- BRN
- 1162153 · 1162153
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (35.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 64 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-
Dibenzob,k1,4,7,10,13,16hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin and moderate eye irritant; Causes convulsions, lung changes and other liver changes in oral lethal-dose studies of rats; [RTECS] Crown ethers have caused convulsions, liver injury, and dermatitis in experimental animals; A skin and strong eye irritant; [Alfa Aesar MSDS] See 18-Crown-6.
Hazard Classes and CategoriesSkin Irrit. 2 (35.9%)
독성 정보
Adverse EffectsNeurotoxin - Other CNS neurotoxin
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- HP5386000
- 독성
- LD50 orally in Rabbit: 2600 mg/kg
화학 및 산업
용도 및 제조
General Manufacturing InformationDibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro-: ACTIVE
응용 분야
개요Dibenzo-18-crown-6 (DB18C6) is the first crown ether synthesized by Pedersen in 1967 and has the strongest binding affinity to a potassium cation (K+) among alkali metal cations. With the similarity of the sizes between K+ and the cavity of crown ether, it had long been believed that the binding selectivity comes from the size relationship between the metal cation and the cavity. However, it was reported that under identical experimental conditions, K+ bound strongly to all crown ethers (12-crown-4 to 24-crown-8) irrespective of the ring size among other cations such as Na+, Ca2+, and NH4+. Moreover, in the gas phase, 18-crown-6 (18C6) and dibenzo18-crown-6 (DB18C6) form preferential complexation in the order Li+ > Na+ > K+ > Rb+ > Cs+, while in the aqueous solution both of them show highest complexion capacity for K+ rather than Li+[1-2].
용도Dibenzo-18-crown-6, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is an important organic intermediate.
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