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4470-72-8

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Basic Information
CAS No.: 4470-72-8
Name: disodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
Molecular Structure:
Molecular Structure of 4470-72-8 (disodium 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate)
Formula: C30H38 N10 O12 S2 . 2 Na
Molecular Weight: 838.86
Synonyms: 2,2'-Stilbenedisulfonicacid, 4,4'-bis[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-s-triazin-2-yl]amino]-,disodium salt (7CI,8CI)
Density: 1.623g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: A severe eye irritant. See also SULFONATES. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx.
PSA: 332.76000
LogP: 2.11440
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Chemistry

Molecular Structure of 4,4′-Bis((4-bis(2-hydroxyethyl)amino-6-methoxy-s-triazin-2-yl)amino)-2,2′-stilbenedisulfonic acid disodium salt (CAS NO. 4470-72-8):

IUPAC Name: disodium 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
Empirical Formula: C30H36N10Na2O12S2
Molecular Weight: 838.7762 
H bond acceptors: 22
H bond donors: 8
Freely Rotating Bonds: 22
Polar Surface Area: 249.18 Å2
Index of Refraction: 1.696
Molar Refractivity: 188.5 cm3
Molar Volume: 489.6 cm3
Surface Tension: 104 dyne/cm
Density: 1.623 g/cm3
InChI
InChI=1/C30H38N10O12S2.2Na/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44;;/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38);;/q;2*+1/p-2/b4-3+;
Smiles
[Na+].[Na+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)OC)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)OC)S(=O)(=O)[O-]
Classification Code: Skin / Eye Irritant

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 500mg/kg (500mg/kg)   MVC-Report. Vol. 2, Pg. 193, 1973.
mouse LD50 oral > 5gm/kg (5000mg/kg)   MVC-Report. Vol. 2, Pg. 193, 1973.
rabbit LD50 oral > 1gm/kg (1000mg/kg)   MVC-Report. Vol. 2, Pg. 193, 1973.
rat LD50 oral > 15gm/kg (15000mg/kg)   MVC-Report. Vol. 2, Pg. 193, 1973.
rat LD50 skin > 500mg/kg (500mg/kg)   MVC-Report. Vol. 2, Pg. 193, 1973.

Safety Profile

A severe eye irritant. See also SULFONATES. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and SOx.

Specification

 4,4′-Bis((4-bis(2-hydroxyethyl)amino-6-methoxy-s-triazin-2-yl)amino)-2,2′-stilbenedisulfonic acid disodium salt ,its CAS number is 4470-72-8,it can be called Disodium 2,2'-(E)-ethene-1,2-diylbis[5-({4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl}amino)benzenesulfonate] ; benzenesulfonic acid, 2,2'-[(E)-1,2-ethenediyl]bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-, sodium salt (1:2) . 4,4′-Bis((4-bis(2-hydroxyethyl)amino-6-methoxy-s-triazin-2-yl)amino)-2,2′-stilbenedisulfonic acid disodium salt (CAS NO. 4470-72-8) is a high toxic substance,with flammability, burning will produce toxic nitrogen oxides, oxidation of sodium and chloride smoke,so it should be stored in cool and dry environment .Dry powder,foam,sand, carbon dioxide,water mist can be used if something urgent happened.