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Rhoduline acid

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  • Name Rhoduline acid
  • EINECS201-719-4
  • CAS No. 87-03-6
  • Density1.734 g/cm3
  • PSA177.99000
  • LogP5.87580
  • Solubility36.1g/L
  • Melting PointN/A
  • FormulaC20H15NO8S2
  • Boiling Point772.18℃[at 101 325 Pa]
  • Molecular Weight461.473
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceGrey-yellow Paste
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 87-03-6 (5,5'-Dihydroxy-2,2'-dinaphthylamine-7,7'-disulphonic acid)
  • Hazard SymbolsN/A
  • SynonymsN/A

Rhoduline acid 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

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