Molecule structure of Remazol Red B (CAS NO.19526-81-9) :
IUPAC Name: disodium (6E)-5-oxo-6-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-1-sulfonate
Molecular Weight: 560.4857 g/mol
Molecular Formula: C18H14N2Na2O10S3
H-Bond Donor: 1
H-Bond Acceptor: 12
Rotatable Bond Count: 6
Tautomer Count: 3
Exact Mass: 559.960596
MonoIsotopic Mass: 559.960596
Topological Polar Surface Area: 199
Heavy Atom Count: 35
Complexity: 1080
Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])NN=C2C=CC3=C(C2=O)C=CC=C3S(=O)(=
O)[O-].[Na+].[Na+]
Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)[O-])N/N=C/2\C=CC3=C(C2=O)C=CC=C3S(=
O)(=O)[O-].[Na+].[Na+]
InChI: InChI=1S/C18H16N2O10S3.2Na/c21-18-15-5-2-6-17(32(24,25)26)14(15)7-8-16(18)20-19-12-3-1-4-13(11-12)31(22,23)10-9-30-33(27,28)29;;/h1-8,11,19H,9-10H2,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-16+;;
InChIKey: GMLARRPAZKPOLV-SDXCCTRSSA-L
EINECS of Remazol Red B (CAS NO.19526-81-9) : 243-134-7
Reported in EPA TSCA Inventory.
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx.
Remazol Red B (CAS NO.19526-81-9) is also called 1-Naphthalenesulfonic acid, 5-hydroxy-6-((2-methoxy-5-((2-
(sulfooxy)ethyl)sulfonyl)phenyl)azo)-, disodium salt ; 1-Naphthalenesulfonic acid, 5-hydroxy-6-((m-((2-hydroxyethyl)sulfonyl)phenyl)azo)-, hydrogen sulfate (ester), disodium salt ; 1-Naphthalenesulfonic acid, 5-hydroxy-6-(2-(2-methoxy-5-((2-
(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-, sodium salt (1:2) ; Disodium 5-hydroxy-6-((2-methoxy-5-((2-(sulphonatooxy)ethyl)sulphonyl)phenyl)azo)naphthalenesulphonate .
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