CAS No.70616-89-6,trisodium 2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulphonato-2-naphthyl]azo]naphthalene-1,5-disulphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70616-89-6
Name:	trisodium 2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulphonato-2-naphthyl]azo]naphthalene-1,5-disulphonate

Formula:	C₂₄H₁₅ClN₇Na₃O₁₀S₃
Molecular Weight:	762.03411
Synonyms:	1,5-Naphthalenedisulfonicacid,2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-,trisodium salt (9CI);C.I. 18270;C.I. Reactive Orange 13;Chemictive BrilliantOrange 2RH;Cibacron Orange 2R;Cibacron Orange P 2R;Helaktyn Orange D 2R;Ismative Orange 2R;Ismative Orange SH 2R;Orange DNA 13;Orbaktiv BrilliantOrange T 2R;Ostazin Brilliant Orange H 2R;Procion Brilliant Orange H 2R;Procion Orange H 2R;Procion Orange P 2R;Procion Orange PX 2R;ReactiveBrilliant Orange K 7R;Reactive Orange H 2R;Sunfix OrangeH 2R;Xiron Brilliant Orange R-HD;
EINECS:	274-700-1
Density:	1.573[at 20℃]
Solubility:	186.9g/L at 20℃
PSA:	309.62000
LogP:	6.83840

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Specification

The CAS register number of C.I. Reactive Orange 13 is 70616-89-6. It also can be called as 2-[[6-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-1,5-naphthalenedisulfonic acid trisodium salt and the IUPAC name about this chemical is trisodium 2-[(2E)-2-[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonate. The molecular formula about this chemical is C₂₄H₁₅ClN₇Na₃O₁₀S₃and molecular weight is 762.03. It belongs to the Organics.

Physical properties about C.I. Reactive Orange 13 are: (1)#H bond acceptors: 17; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 309.62Å²; (5)H-Bond Donor: 2; (6)H-Bond Acceptor: 17; (7)Rotatable Bond Count: 4; (8)Tautomer Count: 12; (9)Exact Mass: 760.942414; (10)MonoIsotopic Mass: 760.942414; (11)Topological Polar Surface: Area 306; (12)Heavy Atom Count: 48; (13)Complexity: 1500; (14)Defined Bond StereoCenter Count: 1; (15)Covalently-Bonded Unit Count: 4.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].Nc1nc(nc(Cl)n1)N(C)c4cc5cc(c(N=Nc3ccc2c(cccc2c3S([O-])(=O)=O)S([O-])(=O)=O)c(O)c5cc4)S([O-])(=O)=O
(2)InChI: InChI=1/C24H18ClN7O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29);;;/q;3*+1/p-3
(3)InChIKey: IHVXOVVDYSKGMH-DFZHHIFOAK
(4)Std. InChI: InChI=1S/C24H18ClN7O10S3.3Na/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36;;;/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29);;;/q;3*+1/p-3
(5)Std. InChIKey: IHVXOVVDYSKGMH-UHFFFAOYSA-K