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Hc Yellow 5
CAS: 56932-44-6 | C8H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56932-44-6
Molecular Formula:
C8H11N3O3
Molecular Mass:
197.19 g/mol
Names and Synonyms:
Hc Yellow 5
Ethanol, 2-[(2-amino-4-nitrophenyl)amino]-
Ethanol, 2-(2-amino-4-nitroanilino)-
2-[(2-Amino-4-nitrophenyl)amino]ethanol
HC Yellow No. 5
N1-(2-Hydroxyethyl)-4-nitro-o-phenylenediamine
HC Yellow 5
Yellow No. 5
1-(2′-Hydroxy-ethyl)amino-2-amino-4-nitro-benzene
2-[(2-Amino-4-nitrophenyl)amino]ethan-1-ol
2-(2-Amino-4-nitroanilino)ethanol
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])ccc1NCCO
InChI:
InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2
Key Properties
Melting Point
133 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 197.194 g/mol | RDKit | |
| 197.080041212 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NCCO)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3/c9-7-5-6(11(13)14)1-2-8(7)10-3-4-12/h1-2,5,10,12H,3-4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWMQBFHMJVSJSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | HC Yellow 5 | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 101.42 Ų | RDKit |
| LogP | 0.5811999999999999 | RDKit |
| Molar Refractivity | 53.08430000000001 | RDKit |
