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| CAS No.: | 87-03-6 |
|---|---|
| Name: | 5,5'-Dihydroxy-2,2'-dinaphthylamine-7,7'-disulphonic acid |
| Molecular Structure: | |
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| Formula: | C20H15NO8S2 |
| Molecular Weight: | 461.473 |
| Synonyms: | 1-Naphthol-3-sulfonicacid, 6,6'-iminobis- (6CI);5,5'-Dihydroxy-2,2'-dinaphthylamine-7,7'-disulfonicacid;5,5'-Dihydroxy-7,7'-disulfonic-2,2'-dinaphthylamine;6,6'-Iminobis[1-hydroxy-3-sulfonaphthalene];Bis(1-hydroxy-3-sulfo-6-naphthyl)amine;Bis(5-hydroxy-7-sulfo-2-naphthyl)amine;Di(5-hydroxy-7-sulfo-2-naphthyl)amine;Di-J acid;NCI 1698;NSC 1698;NSC 37203;RW acid;Rhoduline Acid; |
| EINECS: | 201-719-4 |
| Density: | 1.734 g/cm3 |
| Boiling Point: | 772.18℃[at 101 325 Pa] |
| Solubility: | 36.1g/L |
| Appearance: | Grey-yellow Paste |
| PSA: | 177.99000 |
| LogP: | 5.87580 |
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- Total:29 Page 1 of 1 1
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Specification
The Rhoduline acid, with the CAS registry number 87-03-6 and EINECS registry number 201-719-4, has the systematic name of 7,7'-iminobis(4-hydroxynaphthalene-2-sulfonic acid). The molecular formula of the chemical is C20H15NO8S2. And it belongs to the product category of Intermediates of Dyes and Pigments.
The characteristics of this chemical are as followings: (1)ACD/LogP: -1.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.33; (4)ACD/LogD (pH 7.4): -6.36; (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: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 125.2 Å2; (13)Index of Refraction: 1.802; (14)Molar Refractivity: 113.98 cm3; (15)Molar Volume: 266.1 cm3; (16)Polarizability: 45.18×10-24cm3; (17)Surface Tension: 97.2 dyne/cm; (18)Density: 1.734 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O)c2cc1cc(ccc1c(O)c2)Nc3ccc4c(c3)cc(cc4O)S(=O)(=O)O
(2)InChI: InChI=1/C20H15NO8S2/c22-19-9-15(30(24,25)26)7-11-5-13(1-3-17(11)19)21-14-2-4-18-12(6-14)8-16(10-20(18)23)31(27,28)29/h1-10,21-23H,(H,24,25,26)(H,27,28,29)
(3)InChIKey: BQVLLTHCZQAJNH-UHFFFAOYAV