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C.I. Acid Violet 48

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Name

C.I. Acid Violet 48

EINECS 276-516-7
CAS No. 72243-90-4 Density 1.45[at 20℃]
PSA 212.58000 LogP 9.84310
Solubility 36.31g/L at 20℃ Melting Point N/A
Formula C37H38N2Na2O9S2 Boiling Point N/A
Molecular Weight 764.81516 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 72243-90-4 (disodium 3-[[4-amino-9,10-dihydro-9,10-dioxo-3-[sulphonato-4-(1,1,3,3-tetramethylbutyl)phenoxy]-1-anthryl]amino]-2,4,6-trimethylbenzenesulphonate) Hazard Symbols N/A
Synonyms

Benzenesulfonicacid,3-[[4-amino-9,10-dihydro-9,10-dioxo-3-[sulfo-4-(1,1,3,3-tetramethylbutyl)phenoxy]-1-anthracenyl]amino]-2,4,6-trimethyl-,disodium salt (9CI);

 

C.I. Acid Violet 48 Specification

The IUPAC name of C.I. Acid Violet 48 is disodium 3-[[4-amino-9,10-dioxo-3-[2-sulfonato-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate. With the CAS registry number 72243-90-4, it is also named as Benzenesulfonic acid, 3-((4-amino-9,10-dihydro-9,10-dioxo-3-(sulfo-4-(1,1,3,3-tetramethylbutyl)phenoxy)-1-anthracenyl)amino)-2,4,6-trimethyl-, disodium salt. The product's categories is organics. In addition, it is used as a colorant dye for textiles as well as in cleaning products. If used, C.I. Acid Violet 48 would be expected to be released to waste water during industrial processing and consumer use.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.66; (2)# of Rule of 5 Violations: 4; (3)#H bond acceptors: 11; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 10; (6)Rotatable Bond Count: 7; (7)Tautomer Count: 12; (8)Exact Mass: 764.181412; (9)MonoIsotopic Mass: 764.181412; (10)Topological Polar Surface Area: 213; (11)Heavy Atom Count: 52; (12)Complexity: 1450; (13)Covalently-Bonded Unit Count: 3.

People can use the following data to convert to the molecule structure.
1. SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(cc(c(c1C)Nc5c3C(=O)c2ccccc2C(=O)c3c(c(Oc4ccc(cc4S([O-])(=O)=O)C(C)(C)CC(C)(C)C)c5)N)C)C;
2. InChI: InChI=1/C37H40N2O9S2.2Na/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6;;/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2.

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