基本情報
- CAS
72208-20-9- 標準SMILES
CCN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1.O=P([O-])(O)O- InChIKey
WIUVJBSMLKSOOV-UHFFFAOYSA-M- 分子式
- C25H30N3.H2O4P
- 平均分子量
- 469.5 g/mol
- 単同位体質量
- 469.21304351
名称と識別子
- 優先名称
- 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)
- IUPAC
- dihydrogen phosphate;3-[N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile
名称と別名
72208-20-9EINECS 276-470-8DTXSID30725332-(4-((2-Cyanoethyl)ethylamino)-2-methylstyryl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate3H-Indolium, 2-(2-(4-((2-cyanoethyl)ethylamino)-2-methylphenyl)ethenyl)-1,3,3-trimethyl-, phosphate (1:1)2-(4-((2-Cyanoethyl)ethylamino)-2-methylstyryl)-1,3,3-trimethyl-3H-indolium, dihydrogen phosphate3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)RefChem:95784DTXCID30472613H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate2-(2-(4-((2-Cyanoethyl)ethylamino)-o-tolyl)vinyl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate2-(2-{4-[(2-Cyanoethyl)(ethyl)amino]-2-methylphenyl}ethen-1-yl)-1,3,3-trimethyl-3H-indol-1-ium dihydrogen phosphate
データベース識別子
- CAS
72208-20-9- PubChem CID
- 44145482
- EC Number
- 276-470-8
物性
構造計算による物性
- 極性表面積
- 111 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 6
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 700
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
Danger
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, 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 10 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate(1:1)
REACH registered substance: 2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate (EC: 276-470-8)
Hazard Classes and CategoriesAcute Tox. 4 (20%)
化学と産業
用途と製造
General Manufacturing Information3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1): ACTIVE
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