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| CAS No.: | 548-80-1 |
|---|---|
| Name: | CHROMOTROPE 2B |
| Molecular Structure: | |
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| Formula: | C16H9N3Na2O10S2 |
| Molecular Weight: | 513.373 |
| Synonyms: | 2,7-Naphthalenedisulfonicacid, 4,5-dihydroxy-3-(p-nitrophenylazo)-, disodium salt (6CI);2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-[(4-nitrophenyl)azo]-, disodiumsalt (9CI);C.I. Acid Red 176 (7CI);C.I. Acid Red 176, disodium salt (8CI);4,5-Dihydroxynaphthalene-3-(4-nitrophenylazo)-2,7-disulfonic acid disodiumsalt;C.I. 16575;C.I. Mordant Black 93;Chromotrope 2B;Chromotrope Red 4B;Cr-2B;Naphtocard Fast Red 3B;PCR 2B;Poly-chromotrope 2B;p-Nitrobenzeneazochromotropic acid sodium salt; |
| EINECS: | 208-959-9 |
| Melting Point: | 300 °C |
| Appearance: | dark green to dark purple crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 242.16000 |
| LogP: | 5.06760 |
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Specification
The 2,7-Naphthalenedisulfonicacid, 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]-, sodium salt (1:2), with the CAS registry number 548-80-1 and EINECS registry number 208-959-9, has the systematic name of disodium 4,5-dihydroxy-3-[(E)-(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate. It is a kind of dark green to dark purple crystalline powder, and the molecular formula of the chemical is C16H9N3Na2O10S2. It always used for determination of boric acid and borates, examine aluminous, calcium and magnesium.
The characteristics of 2,7-Naphthalenedisulfonicacid, 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]-, sodium salt (1:2) are as followings: (1)H-Bond Donor 2; (2)H-Bond Acceptor 12; (3)Rotatable Bond Count 2; (4)Tautomer Count 24; (5)Exact Mass 512.952474; (6)MonoIsotopic Mass 512.952474; (7)Topological Polar Surface Area 239; (8)Heavy Atom Count 33; (9)Formal Charge 0; (10)Complexity 985; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 1; (16)Covalently-Bonded Unit Count 3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[Na+].[O-][N+](=O)c1ccc(cc1)/N=N/c3c(cc2cc(cc(O)c2c3O)S([O-])(=O)=O)S([O-])(=O)=O
(2)InChI: InChI=1/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b18-17+;;
(3)InChIKey: AXUUHWJXDWBCSG-JLAJEUQUBD