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| CAS No.: | 128-42-7 |
|---|---|
| Name: | 4,4'-Dinitrostilbene-2,2'-disulfonic acid |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C14H10N2O10S2 |
| Molecular Weight: | 430.373 |
| Synonyms: | 2,2'-Stilbenedisulfonicacid, 4,4'-dinitro- (6CI,7CI,8CI);4,4'-Dinitro-2,2'-stilbenedisulfonic acid;Dinitrostilbenedisulfonic acid;NSC 1793; |
| EINECS: | 204-885-6 |
| Density: | 1.779 g/cm3 |
| Melting Point: | 266oC |
| Solubility: | 105.4g/L at 37℃ |
| PSA: | 217.14000 |
| LogP: | 5.37480 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of 4,4'-Dinitro-2,2'-stilbenedisulfonic acid is 5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid. With the CAS registry number 128-42-7, it is also named as Kyselina 4,4'-dinitrostilben-2,2'-disulfonova. When heated to decomposition it emits very toxic fumes of NOx and SOx. In addition, this chemical is used as intermediates of dyes and pigments. And it is also used in the production of DSD acid. Furthermore, 4,4'-Dinitro-2,2'-stilbenedisulfonic acid should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.62; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.699; (12)Molar Refractivity: 93.39 cm3; (13)Molar Volume: 241.8 cm3; (14)Polarizability: 37.02×10-24 cm3; (15)Surface Tension: 92 dyne/cm; (16)Rotatable Bond Count: 4; (17)Exact Mass: 429.977686; (18)MonoIsotopic Mass: 429.977686; (19)Topological Polar Surface Area: 217; (20)Heavy Atom Count: 28; (21)Complexity: 761.
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(O)c2cc(ccc2\C=C\c1ccc([N+]([O-])=O)cc1S(=O)(=O)O)[N+]([O-])=O
2. InChI:InChI=1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 71gm/kg (71000mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(3), Pg. 73, 1980. |
| mouse | LD50 | oral | 47gm/kg (47000mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(3), Pg. 73, 1980. |
| rabbit | LD50 | oral | 30gm/kg (30000mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(3), Pg. 73, 1980. |
| rat | LD50 | oral | 12600mg/kg (12600mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1062, 1986. |