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Molecule

Reactive Black 5

CAS: 17095-24-8 · C26H25N5Na4O19S6

2D Structure

3D Structure

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Basic Information

CAS Registry Number
17095-24-8
Molecular Formula
C26H25N5Na4O19S6
Molecular Mass
995.86 g/mol

Identifiers

CAS Registry Number

17095-24-8

SMILES

Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c12.[Na].[Na].[Na].[Na]

InChI Key

FIDMUJIVRZQJIG-UHFFFAOYSA-N

InChI

InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;

Names and Synonyms

  • Reactive Black 5 Common Name
  • 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4) Synonym
  • 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[p-[(2-hydroxyethyl)sulfonyl]phenyl]azo]-, 3,6-bis(hydrogen sulfate) (ester), tetrasodium salt Synonym
  • 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt Synonym
  • Reactive Black 5 Synonym
  • Cavalite Black B Synonym
  • C.I. Reactive Black 5 Synonym
  • Remazol Black B Synonym
  • Primazin Black BN Synonym
  • Celmazol Black B Synonym
  • Sumifix Black B Synonym
  • Diamira Black B Synonym
  • Drimarene Black R/K 3B Synonym
  • Remazol Black GF Synonym
  • Levafix Black E-B Synonym
  • Intracron Black VS-B Synonym
  • C.I. 20505 Synonym
  • Taifix Black B-T Synonym
  • Procion Black E-B Synonym
  • Remazol Black B-ID Synonym
  • Reactive Black KNB Synonym
  • Reactive Black 4ST Synonym
  • Ostazin Black V-B Synonym
  • Sumifix Supra Black B Synonym
  • Remazol Black SB Synonym
  • Synozol Black B 150 Synonym
  • Synozol Black B Synonym
  • Cibacron Navy W-B Synonym
  • Remazol Black GR Synonym
  • Helaktyn Black B Synonym
  • Primazine Black BN Synonym
  • Navictive Black B Synonym
  • Remazol Black B 133 Synonym
  • Everzol Black B Synonym
  • Reactive Black B Synonym
  • Reactive Dark Blue B-BF Synonym
  • Basilen Black F-DF Synonym
  • Basilen Black F-B Synonym
  • Reactive Black KN-G 2RC Synonym
  • Cibacron Marine W-B Synonym
  • Remazol Black 5 Synonym
  • Reactive Black VB Synonym
  • Reactive Black KN-GRRC Synonym
  • Reactive Black B Plus Synonym
  • Reactive Black B 5 Synonym
  • Novacron Black R Synonym
  • Atulzol Black B Synonym
  • Jackazol Black B Synonym
  • Ruikesu Black B 133 Synonym
  • Remazol Black 133B Synonym
  • Everzol Black GSP Synonym
  • Ismative Black B Synonym
  • Adizol Black B Synonym
  • Navacron Black R Synonym
  • Setazol Black DPT Synonym
  • Cibacron Navy DP-B Synonym
  • Duractive Black B Synonym
  • Reactive Black V 2B Synonym
  • RBk 5 Synonym
  • Active black RB 5 Synonym
  • Everzol Black BHC Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 995.86 g/mol CAS Common Chemistry
995.8640000000001 g/mol RDKit
995.864 g/mol RDKit
999.854 g/mol chempirical lib
Canonical SMILES [Na].O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)C3N)S(=O)(=O)O)C=C1 CAS Common Chemistry
InChI InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;; CAS Common Chemistry
InChI Key InChIKey=FIDMUJIVRZQJIG-UHFFFAOYSA-N CAS Common Chemistry
Name Reactive Black 5 CAS Common Chemistry
Heavy Atom Count 60 RDKit
Hydrogen Bond Acceptors 20 RDKit
Hydrogen Bond Donors 6 RDKit
Rotatable Bonds 16 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 399.91 Ų RDKit
LogP 1.1147999999999996 RDKit
1.1148 RDKit
Molar Refractivity 213.0131999999998 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.1538 RDKit
0.15 chempirical lib
Exact Mass 994.9058767000001 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 995.86 g/mol. Edit any field — others recompute live.

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