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Molecule
4,5-Dihydroxynaphthalene-3-(4-Nitrophenylazo)-2,7-Disulfonic Acid Disodium Salt
CAS: 548-80-1 · C16H11N3Na2O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 548-80-1
- Molecular Formula
- C16H11N3Na2O10S2
- Molecular Mass
- 515.39 g/mol
Identifiers
CAS Registry Number
548-80-1
SMILES
O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na].[Na]
InChI Key
GEBWHFRBVHTEBK-UHFFFAOYSA-N
InChI
InChI=1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);;
Names and Synonyms
- 4,5-Dihydroxynaphthalene-3-(4-Nitrophenylazo)-2,7-Disulfonic Acid Disodium Salt Systematic Name
- C.I. 16575 Synonym
- Chromotrope 2B Synonym
- Chromotrope Red 4B Synonym
- Naphtocard Fast Red 3B Synonym
- p-Nitrobenzeneazochromotropic acid sodium salt Synonym
- C.I. Mordant Black 93 Synonym
- Cr-2B Synonym
- 4,5-Dihydroxynaphthalene-3-(4-nitrophenylazo)-2,7-disulfonic acid disodium salt Synonym
- Poly-chromotrope 2B Synonym
- PCR 2B Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]-, sodium salt (1:2) Synonym
- C.I. Acid Red 176 Synonym
- C.I. Acid Red 176, disodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-[(4-nitrophenyl)azo]-, disodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(p-nitrophenylazo)-, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.39 g/mol | CAS Common Chemistry |
| 515.3890000000001 g/mol | RDKit | |
| 515.389 g/mol | RDKit | |
| 517.391 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(N=NC=2C(O)=C3C(O)=CC(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11N3O10S2.2Na/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23;;/h1-7,20-21H,(H,24,25,26)(H,27,28,29);; | CAS Common Chemistry |
| InChI Key | InChIKey=GEBWHFRBVHTEBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Dihydroxynaphthalene-3-(4-nitrophenylazo)-2,7-disulfonic acid disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 217.05999999999997 Ų | RDKit |
| 217.06 Ų | RDKit | |
| LogP | 2.306400000000001 | RDKit |
| 2.3064 | RDKit | |
| Molar Refractivity | 115.68720000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 514.9681241119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 515.39 g/mol. Edit any field — others recompute live.
