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Reactive Black 5

CAS: 17095-24-8 | C26H25N5Na4O19S6

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 17095-24-8
Molecular Formula: C26H25N5Na4O19S6
Molecular Weight: 995.8640000000001 g/mol

Names and Synonyms:

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

Identifiers:

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:
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);;;;

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

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

External Resources

PubChem CAS NIST

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 995.86 g/mol Legacy Database
cas-canonical-smile [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 None Legacy Database
cas-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);;;; None Legacy Database
cas-inchi-key InChIKey=FIDMUJIVRZQJIG-UHFFFAOYSA-N None Legacy Database
cas-name Reactive Black 5 None Legacy Database
LogP 1.1147999999999996 RDKit

Molecular

Property Value Source
Molecular Weight 995.8640000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 994.9058767000001 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 60 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 20 count RDKit
Hydrogen Bond Donors 6 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 16 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 4 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 399.91 Ų RDKit

Molar

Property Value Source
Molar Refractivity 213.0131999999998 RDKit

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