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Molecule
Alizarine Yellow R
CAS: 1718-34-9 · C13H9N3NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1718-34-9
- Molecular Formula
- C13H9N3NaO5
- Molecular Mass
- 310.22 g/mol
Identifiers
CAS Registry Number
1718-34-9
SMILES
O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O.[Na]
InChI Key
KNYIGMMYHOOXHM-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);
Names and Synonyms
- Alizarine Yellow R Synonym
- Benzoic acid, 2-hydroxy-5-[2-(4-nitrophenyl)diazenyl]-, sodium salt (1:1) Synonym
- C.I. Mordant Orange 1, monosodium salt Synonym
- Benzoic acid, 2-hydroxy-5-[(4-nitrophenyl)azo]-, monosodium salt Synonym
- Salicylic acid, 5-(p-nitrophenylazo)-, sodium salt Synonym
- Mordant Yellow 3R Synonym
- 5-(p-Nitrophenylazo)salicylic acid sodium salt Synonym
- Sodium p-nitrobenzeneazosalicylate Synonym
- Alizarin Yellow R sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.22 g/mol | CAS Common Chemistry |
| 310.22100000000006 g/mol | RDKit | |
| 310.221 g/mol | RDKit | |
| 311.229 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alizarine_Yellow_R | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C1=CC(N=NC2=CC=C(C=C2)N(=O)=O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=KNYIGMMYHOOXHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-hydroxy-5-[2-(4-nitrophenyl)diazenyl]-, sodium salt (1:1) | CAS Common Chemistry |
| Alizarine Yellow R | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.39 Ų | RDKit |
| 120.55 Ų | chempirical lib | |
| LogP | 3.0332000000000012 | RDKit |
| 3.0332 | RDKit | |
| Molar Refractivity | 78.09250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.04398966800005 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 |
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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.
External Resources
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MW = 310.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9N3NaO5.
