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Disperse Yellow 1
CAS: 119-15-3 | C12H9N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-15-3
- Molecular Formula
- C12H9N3O5
- Molecular Mass
- 275.22 g/mol
Identifiers
CAS Registry Number
119-15-3
SMILES
O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
InChI Key
BCPQALWAROJVLE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
Names and Synonyms
- Disperse Yellow 1 Common Name
- Phenol, 4-[(2,4-dinitrophenyl)amino]- Synonym
- Disperse Yellow 1 Synonym
- Phenol, p-(2,4-dinitroanilino)- Synonym
- 4-[(2,4-Dinitrophenyl)amino]phenol Synonym
- C.I. 10345 Synonym
- Acetamine Yellow 2R Synonym
- Acetoquinone Light Yellow 2RZ Synonym
- Amacel Yellow RR Synonym
- Celliton Fast Yellow RR Synonym
- Celliton Fast Yellow RRA-CF Synonym
- Cilla Fast Yellow RR Synonym
- 2,4-Dinitro-4′-hydroxydiphenylamine Synonym
- Disperse Yellow R Synonym
- Dispersol Fast Yellow A Synonym
- Dispersol Printing Yellow A Synonym
- Fenacet Fast Yellow 2R Synonym
- 4-Hydroxy-2′,4′-dinitrodiphenylamine Synonym
- Kayalon Fast Yellow RR Synonym
- Microsetile Yellow 2R Synonym
- Nyloquinone Yellow 2R Synonym
- Perliton Yellow RR Synonym
- Reliton Yellow R Synonym
- Serisol Fast Yellow A Synonym
- Setacyl Yellow P-BS Synonym
- SRA Golden Yellow VIII Synonym
- Supracet Fast Yellow 2R Synonym
- Supracet Yellow RR Synonym
- C.I. Disperse Yellow 1 Synonym
- Fast Disperse Yellow 2K Synonym
- Disperse Fast Yellow 2K Synonym
- N-(2,4-Dinitrophenyl)-4-aminophenol Synonym
- 4-(2,4-Dinitroanilino)phenol Synonym
- 4′-Hydroxy-2,4-dinitrodiphenylamine Synonym
- Permanent Yellow 2K Synonym
- Dispersol Yellow B-A Synonym
- Synten Yellow P 2R Synonym
- C.I. Solvent Yellow 52 Synonym
- Tulasteron Fast Yellow R-B Synonym
- NSC 13965 Synonym
- NSC 408078 Synonym
- NSC 6335 Synonym
- Disperse Yellow Stable 2K Synonym
- Disperse Yellow 2G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(NC2=CC=C(O)C=C2)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H | CAS Common Chemistry |
| InChI Key | InChIKey=BCPQALWAROJVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Disperse Yellow 1 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.54000000000002 Ų | RDKit |
| 118.54 Ų | RDKit | |
| 108.86 Ų | chempirical lib | |
| LogP | 2.9522000000000004 | RDKit |
| 2.9522 | RDKit | |
| Molar Refractivity | 71.14030000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.05422038800003 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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40
20
0 ppm
| 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.
