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Molecule
Nitrazine Yellow
CAS: 5423-07-4 · C16H10N4Na2O11S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5423-07-4
- Molecular Formula
- C16H10N4Na2O11S2
- Molecular Mass
- 544.39 g/mol
Identifiers
CAS Registry Number
5423-07-4
SMILES
O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c([N+](=O)[O-])c1.[Na].[Na]
InChI Key
KVIOOSGZVRFYSG-UHFFFAOYSA-N
InChI
InChI=1S/C16H10N4O11S2.2Na/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25;;/h1-7,21H,(H,26,27,28)(H,29,30,31);;
Names and Synonyms
- Nitrazine Yellow Common Name
- 2,7-Naphthalenedisulfonic acid, 3-[2-(2,4-dinitrophenyl)diazenyl]-4-hydroxy-, sodium salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 3-[(2,4-dinitrophenyl)azo]-4-hydroxy-, disodium salt Synonym
- Nitrazine yellow Synonym
- C.I. 14890 Synonym
- Delta Paper Synonym
- Nitrazol Yellow Synonym
- Phenaphthazine Synonym
- Nitrazine Paper Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.39 g/mol | CAS Common Chemistry |
| 544.3870000000002 g/mol | RDKit | |
| 544.387 g/mol | RDKit | |
| 546.389 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC=C(N=NC2=C(O)C3=CC=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10N4O11S2.2Na/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25;;/h1-7,21H,(H,26,27,28)(H,29,30,31);; | CAS Common Chemistry |
| InChI Key | InChIKey=KVIOOSGZVRFYSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nitrazine yellow | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 239.96999999999997 Ų | RDKit |
| 239.97 Ų | RDKit | |
| LogP | 2.5090000000000003 | RDKit |
| 2.509 | RDKit | |
| Molar Refractivity | 120.67680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 543.9582876999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 544.39 g/mol. Edit any field — others recompute live.
