Basic information
- CAS
12225-63-7- Standard SMILES
O=C(O)c1cc(S(=O)(=O)O)ccc1N=NC(C=Nc1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1.[Cu].[H+].[Na+].[Na+]- InChIKey
FJEQZLJDUWKIOA-UHFFFAOYSA-O- Molecular formula
- C25H18Cl3CuN6Na2O9S2+3
- Average molar mass
- 826.5 g/mol
Names & identifiers
- Preferred name
- C.I. Reactive Blue 52
- IUPAC
- disodium;copper;hydron;2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid
- English name
- Reactive blue 52
- Molecular weight
- 0
Names & synonyms
C.I. Reactive Blue 52EINECS 277-768-0Cuprate(3-), (2-((2-((2-(hydroxy-kappaO)-5-sulfo-3-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)imino-kappaN)-1-phenylethyl)azo-kappaN1)-5-sulfobenzoato(5-)-kappaO)-, disodium hydrogenCuprate(3-), (2-((2-((2-hydroxy-5-sulfo-3-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)imino)-1-phenylethyl)azo)-5-sulfobenzoato(5-))-, disodium hydrogenCuprate(3-), (2-(2-(2-((2-(hydroxy-kappaO)-5-sulfo-3-((2,5,6-trichloro-4-pyrimidinyl)amino)phenyl)imino-kappaN)-1-phenylethyl)diazenyl-kappaN1)-5-sulfobenzoato(5-)-kappaO)-, sodium hydrogen (1:2:1)Cuprate(3-), [2-[[2-[[2-hydroxy-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino]-1-phenylethyl]azo]-5-sulfobenzoato(5-)]-, disodium hydrogenCuprate(3-), [2-[2-[2-[[2-(hydroxy-kappaO)-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino-kappaN]-1-phenylethyl]diazenyl-kappaN1]-5-sulfobenzoato(5-)-kappaO]-, sodium hydrogen (1:2:1)RefChem:572642DTXSID1010486112225-63-7Cuprate(3-), [2-[2-[2-[[2-(hydroxy-.kappa.O)-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino-.kappa.N]-1-phenylethyl]diazenyl-.kappa.N1]-5-sulfobenzoato(5-)-.kappa.O]-, sodium hydrogen (1:2:1)
Properties
Computed structural properties
- Topological polar surface area
- 258 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 3
- Heavy atoms
- 48
- Formal charge
- 3
- Complexity
- 1,300
Safety & regulation
Hazard information
Regulatory Information
Chemical: Cuprate(3-), [2-[[2-[[2-hydroxy-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino]-1-phenylethyl]azo]-5-sulfobenzoato(5-)]-, disodium hydrogen
Chemical: C.I. Reactive Blue 52
Other Safety InformationIMAP assessments - Cuprate(3-), [2-[[2-[[2-hydroxy-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino]-1-phenylethyl]azo]-5-sulfobenzoato(5-)]-, disodium hydrogen: Human health tier I assessment
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCuprate(3-), [2-[2-[2-[[2-(hydroxy-.kappa.O)-5-sulfo-3-[(2,5,6-trichloro-4-pyrimidinyl)amino]phenyl]imino-.kappa.N]-1-phenylethyl]diazenyl-.kappa.N1]-5-sulfobenzoato(5-)-.kappa.O]-, sodium hydrogen (1:2:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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