IUPAC Name: Disodium (3E)-3-[[4-[4-[2,6-diamino-3-methyl-5-(4-sulfonatophenyl)diazenylphenyl]diazenylphenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
Synonyms of C.I. Direct Brown 1A, disodium salt (CAS NO.2586-58-5): Atlantic Brown D 3Y ; Atul Direct Brown CN ; Benzo Brown D 3GA-CF ; C.I. Direct Brown 1:2 ; Oxydiamine Brown 3GN ; Honey Yellow 3GNT ; Benzoic acid, 5-((4'-((2,6-diamino-3-methyl-5-((4-sulfophenyl)azo)phenyl)azo)(1,1'-biphenyl)-4-yl)azo)-2-hydroxy-, disodium salt ; Benzoic acid, 5-(2-(4'-(2-(2,6-diamino-3-methyl-5-(2-(4-sulfophenyl)diazenyl)phenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:2) ; Disodium 5-((4'-((2,6-diamino-3-methyl-5-((4-sulphonatophenyl)azo)phenyl)azo)(1,1'-biphenyl)-4-yl)azo)salicylate
InChI: InChI=1/C32H26N8O6S.2Na/c1-18-16-27(39-36-23-10-13-25(14-11-23)47(44,45)46)30(34)31(29(18)33)40-37-22-8-4-20(5-9-22)19-2-6-21(7-3-19)35-38-24-12-15-28(41)26(17-24)32(42)43;;/h2-17,41H,33-34H2,1H3,(H,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey: LQLLXIYULIMXDU-NUQVWONBAG
Std. InChI: InChI=1S/C32H26N8O6S.2Na/c1-18-16-27(39-36-23-10-13-25(14-11-23)47(44,45)46)30(34)31(29(18)33)40-37-22-8-4-20(5-9-22)19-2-6-21(7-3-19)35-38-24-12-15-28(41)26(17-24)32(42)43;;/h2-17,41H,33-34H2,1H3,(H,42,43)(H,44,45,46);;/q;2*+1/p-2
Std. InChIKey: LQLLXIYULIMXDU-UHFFFAOYSA-L
CAS NO: 2586-58-5
Molecular Formula: C32H24N8Na2O6S
Molecular Weight: 694.6275
Molecular Structure :
H bond acceptors: 14
H bond donors: 7
Freely Rotating Bonds: 12
Polar Surface Area: 252.14 Å2
Reported in EPA TSCA Inventory.
Mutation data reported. When C.I. Direct Brown 1A, disodium salt (CAS NO.2586-58-5) is heated to decomposition, it emits toxic vapors of NOx and SOx.
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