基本情報
- CAS
85940-63-2- 標準SMILES
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)C(=O)C1N=Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)O.[K+].[Na+]- InChIKey
FOJPEQLTUMBFRW-UDTFEKBMSA-H- 分子式
- C22H18KN4NaO13S4
- 平均分子量
- 736.8 g/mol
- 単同位体質量
- 735.9287971
名称と識別子
- 優先名称
- 1,5-naphthalenedisulfonic acid, 2-((4,5-dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1h-pyrazol-4-yl)azo)-, potassium sodium salt
- IUPAC
- potassium;sodium;6-[[3-methyl-5-oxo-1-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-5-sulfonaphthalene-1-sulfonate
- 現地名
- 2-[[4,5-ジヒドロ-3-メチル-5-オキソ-1-[4-[[2-(スルホオキシ)エチル]スルホニル]フェニル]-1H-ピラゾール-4-イル]アゾ]-1,5-ナフタレンジスルホン酸/カリウム/ナトリウム,(1:x:x)
- 英語名
- 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid, potassium sodium salt
- 分子式
- C44H34K3N8Na3O26S8
- 分子量
- 1533.56297
名称と別名
1,5-Naphthalenedisulfonic acid, 2-((4,5-dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1H-pyrazol-4-yl)azo)-, potassium sodium salt1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-, potassium sodium salt2-((4,5-Dihydro-3-methyl-5-oxo-1-(4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)-1H-pyrazol-4-yl)azo)naphthalene-1,5-disulphonic acid, potassium sodium salt2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid, potassium sodium saltRefChem:4173241,5-Naphthalenedisulfonic acid, 2-4,5-dihydro-3-methyl-5-oxo-1-4-2-(sulfooxy)ethylsulfonylphenyl-1H-pyrazol-4-ylazo-, potassium sodium salt288-950-485940-63-2DTXSID60905002EINECS 288-950-41,5-Naphthalenedisulfonic acid, 2-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1H-pyrazol-4-yl)diazenyl)-, potassium sodium salt (1:?:?)
物性
構造計算による物性
- 極性表面積
- 303 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 16
- 回転可能結合数
- 8
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 1,520
物理化学的性質
- 水溶解度
- 299 g/L · 299g/L at 20℃
- EPAの化学物質情報
- 1 · 1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-, potassium sodium salt (85940-63-2)
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 > 99.9% (2015 of 2016) of all reports.
Not Classified
Aggregated GHS information provided per 2016 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-, potassium sodium salt
REACH registered substance: 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid, potassium sodium salt (EC: 288-950-4)
1,5-Naphthalenedisulfonic acid, 2-4,5-dihydro-3-methyl-5-oxo-1-4-2-(sulfooxy)ethylsulfonylphenyl-1H-pyrazol-4-ylazo-, potassium sodium salt: 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.
Other Safety InformationIMAP assessments - 1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-, potassium sodium salt: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information1,5-Naphthalenedisulfonic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-, potassium sodium salt (1:?:?): ACTIVE
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