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Hydroxynaphthol Blue
CAS: 63451-35-4 | C20H14N2Na3O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63451-35-4
Molecular Formula:
C20H14N2Na3O11S3
Molecular Mass:
623.51 g/mol
Names and Synonyms:
Hydroxynaphthol Blue
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[2-(2-hydroxy-4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:3)
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(2-hydroxy-4-sulfo-1-naphthalenyl)azo]-, trisodium salt
Hydroxy naphthol blue
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2c(N=Nc3c(O)cc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1.[Na].[Na].[Na]
InChI:
InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;
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 | 623.51 g/mol | CAS Common Chemistry |
| 623.5060000000002 g/mol | RDKit | |
| 622.945280108 g/mol | RDKit | |
| 623.506 g/mol | RDKit | |
| 626.509 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxynaphthol_blue | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2C(C1)=CC(=C(O)C2N=NC3=C(O)C=C(C=4C=CC=CC34)S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;; | CAS Common Chemistry |
| InChI Key | InChIKey=YWJNZAFYBKZTEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hydroxy naphthol blue | CAS Common Chemistry |
| Hydroxynaphthol blue | CAS Common Chemistry | |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 13 | chempirical lib | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| 3 | chempirical lib | |
| Topological Polar Surface Area | 228.28999999999996 Ų | RDKit |
| 228.29 Ų | RDKit | |
| 324.29 Ų | chempirical lib | |
| LogP | 2.4173 | RDKit |
| 1.52 | chempirical lib | |
| Molar Refractivity | 142.10739999999996 | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
