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2-[(2,4-Dinitrophenyl)Amino]Ethanol
CAS: 1945-92-2 | C8H9N3O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1945-92-2
Molecular Formula:
C8H9N3O5
Molecular Mass:
227.18 g/mol
Names and Synonyms:
2-[(2,4-Dinitrophenyl)Amino]Ethanol
Ethanol, 2-[(2,4-dinitrophenyl)amino]-
Ethanol, 2-(2,4-dinitroanilino)-
2-[(2,4-Dinitrophenyl)amino]ethanol
2,4-Dinitrophenylaminoethanol
N-(2,4-Dinitrophenyl)ethanolamine
NSC 24188
2-(2,4-Dinitrophenylamino)ethanol
2,4-Dinitro-N-(2-hydroxyethyl)aniline
2-(2,4-Dinitroanilino)ethanol
2-[(2,4-Dinitrophenyl)amino]ethan-1-ol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1
InChI:
InChI=1S/C8H9N3O5/c12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16/h1-2,5,9,12H,3-4H2
Key Properties
Melting Point
90 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.18 g/mol | CAS Common Chemistry |
| 227.176 g/mol | RDKit | |
| 227.054220388 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NCCO)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3O5/c12-4-3-9-7-2-1-6(10(13)14)5-8(7)11(15)16/h1-2,5,9,12H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTKBBNLNJMLKDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 2-[(2,4-Dinitrophenyl)amino]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.54000000000002 Ų | RDKit |
| LogP | 0.9071999999999998 | RDKit |
| Molar Refractivity | 55.32630000000001 | RDKit |
