3H-Indolium, 2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, sulfate (1:1)
기본 정보
- CAS
72319-18-7- 표준 SMILES
CN(CCC#N)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])O- InChIKey
SMCZLJWHBOXGOO-UHFFFAOYSA-M- 분자식
- C23H26N3.HO4S
- 평균 분자량
- 441.5 g/mol
- 단동위원소 질량
- 441.17222752
이름 및 식별자
- 우선 이름
- 3H-Indolium, 2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, sulfate (1:1)
- IUPAC
- hydrogen sulfate;3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile
이름 및 동의어
72319-18-7DTXSID308910443H-Indolium, 2-(2-(4-((2-cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-, sulfate (1:1)3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, sulfate (1:1)EINECS 276-586-9RefChem:95790DTXCID8010302923H-Indolium, 2-2-4-(2-cyanoethyl)methylaminophenylethenyl-1,3,3-trimethyl-, sulfate (1:1)SMCZLJWHBOXGOO-UHFFFAOYSA-M2-(2-{4-[(2-Cyanoethyl)(methyl)amino]phenyl}ethen-1-yl)-1,3,3-trimethyl-3H-indol-1-ium hydrogen sulfate
데이터베이스 식별자
- CAS
72319-18-7- PubChem CID
- 57358606
- DTXSID
DTXSID30891044- EC Number
- 276-586-9
물성
구조 계산 물성
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 674
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.7% (3 of 111) of reports.
Danger
H290 (97.3%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P390, P391, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 111 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, sulfate (1:1)
REACH registered substance: 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium hydrogen sulphate (EC: 276-586-9)
3H-Indolium, 2-2-4-(2-cyanoethyl)methylaminophenylethenyl-1,3,3-trimethyl-, sulfate (1:1): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesMet. Corr. 1 (97.3%)
화학 및 산업
용도 및 제조
General Manufacturing Information3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, sulfate (1:1): ACTIVE
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