基本情報
- CAS
673485-67-1- 標準SMILES
O=S(=O)([O-])OCCS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])c(N=Nc5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])c(O)c34)n2)cc1.[Na+].[Na+].[Na+].[Na+].[Na+]- InChIKey
YYOYUTRZHZNCFZ-UHFFFAOYSA-I- 分子式
- C31H19ClN7Na5O19S6
- 平均分子量
- 1,136.3 g/mol
- 単同位体質量
- 1,134.8236975
名称と識別子
- 優先名称
- 1,5-naphthalenedisulfonic acid, 2-((8-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-, pentasodium salt
- IUPAC
- pentasodium;5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
- 英語名
- Reactive Red 239
- 分子式
- C31H25ClN7NaO19S6
- 分子量
- 1050.37
名称と別名
1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5)1,5-Naphthalenedisulfonic acid, 2-((8-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-, pentasodium salt1,5-Naphthalenedisulfonic acid, 2-(2-(8-((4-chloro-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:5)673485-67-11,5-Naphthalenedisulfonic acid, 2-[[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-, pentasodium saltRefChem:4173431,5-Naphthalenedisulfonic acid, 2-8-4-chloro-6-4-2-(sulfooxy)ethylsulfonylphenylamino-1,3,5-triazin-2-ylamino-1-hydroxy-3,6-disulfo-2-naphthalenylazo-, pentasodium salt618-246-8842-549-689157-03-9pentasodium;5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
物性
構造計算による物性
- 極性表面積
- 487 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 26
- 回転可能結合数
- 10
- 重原子数
- 69
- 形式電荷
- 0
- 複雑度
- 2,300
実験および物理化学的性質
Physical DescriptionCBI
物理化学的性質
- 比重(密度)
- 1.57 · 1.57[at 20℃]
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 溶解性
- 0.05 in · 0.05 in mg/100g standard fat at 20 ℃
- 酸解離定数(Pka)
- -3.02 · -3.02[at 20 ℃]
- 水溶解度
- 299 g/L · 299g/L at 20℃
- LogP
- -2 at · -2 at 20℃
- CAS データベース
- 89157 · 89157-03-9
- EPAの化学物質情報
- 1 · 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5) (89157-03-9)
安全と法規制
GHS分類
GHS Classification
Not Classified
Not Classified
危険有害性情報
Regulatory Information
Chemical: 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5)
1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
1,5-Naphthalenedisulfonic acid, 2-8-4-chloro-6-4-2-(sulfooxy)ethylsulfonylphenylamino-1,3,5-triazin-2-ylamino-1-hydroxy-3,6-disulfo-2-naphthalenylazo-, pentasodium 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-[[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-, pentasodium salt: Human health tier I assessment
Hazard Classes and Categories
Not Classified
Not Classified
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
U.S. Production2023: <75,000 lb
Consumer UsesDye
Industry UsesDye
General Manufacturing Information
Textiles, apparel, and leather manufacturing
1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:5): ACTIVE
調製方法
製造方法2-Aminonaphthalene-1,5-disulfonic acid diazo, and 4-Amino-5-hydroxynaphthalene-2,7-disulfonic acidcoupling, and 2,4,6-Trichloro-1,3,5-triazine and 2-Aminobenzenesulfonic acid condensation.
上流・下流製品情報
上流原料
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