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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 Weight:
275.22 g/mol
Names and Synonyms:
Disperse Yellow 1
C.I. Solvent Yellow 52
Disperse Yellow 2G
Disperse Yellow Stable 2K
NSC 6335
NSC 408078
NSC 13965
Tulasteron Fast Yellow R-B
Synten Yellow P 2R
Dispersol Yellow B-A
Permanent Yellow 2K
4′-Hydroxy-2,4-dinitrodiphenylamine
4-(2,4-Dinitroanilino)phenol
N-(2,4-Dinitrophenyl)-4-aminophenol
Disperse Fast Yellow 2K
Fast Disperse Yellow 2K
C.I. Disperse Yellow 1
Supracet Yellow RR
Supracet Fast Yellow 2R
SRA Golden Yellow VIII
Setacyl Yellow P-BS
Serisol Fast Yellow A
Reliton Yellow R
Perliton Yellow RR
Nyloquinone Yellow 2R
Microsetile Yellow 2R
Kayalon Fast Yellow RR
4-Hydroxy-2′,4′-dinitrodiphenylamine
Fenacet Fast Yellow 2R
Dispersol Printing Yellow A
Dispersol Fast Yellow A
Disperse Yellow R
2,4-Dinitro-4′-hydroxydiphenylamine
Cilla Fast Yellow RR
Celliton Fast Yellow RRA-CF
Celliton Fast Yellow RR
Amacel Yellow RR
Acetoquinone Light Yellow 2RZ
Acetamine Yellow 2R
C.I. 10345
4-[(2,4-Dinitrophenyl)amino]phenol
Phenol, p-(2,4-dinitroanilino)-
Disperse Yellow 1
Phenol, 4-[(2,4-dinitrophenyl)amino]-
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 275.22 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(NC2=CC=C(O)C=C2)C(=C1)N(=O)=O None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=BCPQALWAROJVLE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 194 °C None | Legacy Database |
| cas-name | Disperse Yellow 1 None | Legacy Database |
| LogP | 2.9522000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 275.22 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 275.05422038800003 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 118.54000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 71.14030000000001 | RDKit |
