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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 Mass:
995.86 g/mol
Names and Synonyms:
Reactive Black 5
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, sodium salt (1:4)
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[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt
Reactive Black 5
Cavalite Black B
C.I. Reactive Black 5
Remazol Black B
Primazin Black BN
Celmazol Black B
Sumifix Black B
Diamira Black B
Drimarene Black R/K 3B
Remazol Black GF
Levafix Black E-B
Intracron Black VS-B
C.I. 20505
Taifix Black B-T
Procion Black E-B
Remazol Black B-ID
Reactive Black KNB
Reactive Black 4ST
Ostazin Black V-B
Sumifix Supra Black B
Remazol Black SB
Synozol Black B 150
Synozol Black B
Cibacron Navy W-B
Remazol Black GR
Helaktyn Black B
Primazine Black BN
Navictive Black B
Remazol Black B 133
Everzol Black B
Reactive Black B
Reactive Dark Blue B-BF
Basilen Black F-DF
Basilen Black F-B
Reactive Black KN-G 2RC
Cibacron Marine W-B
Remazol Black 5
Reactive Black VB
Reactive Black KN-GRRC
Reactive Black B Plus
Reactive Black B 5
Novacron Black R
Atulzol Black B
Jackazol Black B
Ruikesu Black B 133
Remazol Black 133B
Everzol Black GSP
Ismative Black B
Adizol Black B
Navacron Black R
Setazol Black DPT
Cibacron Navy DP-B
Duractive Black B
Reactive Black V 2B
RBk 5
Active black RB 5
Everzol Black BHC
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 995.86 g/mol | CAS Common Chemistry |
| 995.8640000000001 g/mol | RDKit | |
| 994.9058767000001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 213.0131999999998 | RDKit |
