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Hc Yellow 4
CAS: 59820-43-8 | C10H14N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59820-43-8
Molecular Formula:
C10H14N2O5
Molecular Mass:
242.23 g/mol
Names and Synonyms:
Hc Yellow 4
Ethanol, 2-[[2-(2-hydroxyethoxy)-4-nitrophenyl]amino]-
2-[[2-(2-Hydroxyethoxy)-4-nitrophenyl]amino]ethanol
2-[3-Nitro-6-(β-hydroxyethylamino)phenoxy]ethanol
HC Yellow No. 4
HC Yellow 4
Colorex HCY 4
2-[2-(2-Hydroxyethoxy)-4-nitroanilino]ethanol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1
InChI:
InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
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 | 242.23 g/mol | CAS Common Chemistry |
| 242.23099999999997 g/mol | RDKit | |
| 242.090271548 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NCCO)C(OCCO)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNENOUKIPPERMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | HC Yellow 4 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.86000000000001 Ų | RDKit |
| LogP | 0.37009999999999993 | RDKit |
| Molar Refractivity | 61.25270000000003 | RDKit |
