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Molecule
2-[(2,4-Dinitrophenyl)Amino]Ethanol
CAS: 1945-92-2 · C8H9N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1945-92-2
- Molecular Formula
- C8H9N3O5
- Molecular Mass
- 227.18 g/mol
Identifiers
CAS Registry Number
1945-92-2
SMILES
O=[N+]([O-])c1ccc(NCCO)c([N+](=O)[O-])c1
InChI Key
OTKBBNLNJMLKDT-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[(2,4-Dinitrophenyl)Amino]Ethanol Systematic Name
- Ethanol, 2-[(2,4-dinitrophenyl)amino]- Synonym
- Ethanol, 2-(2,4-dinitroanilino)- Synonym
- 2-[(2,4-Dinitrophenyl)amino]ethanol Synonym
- 2,4-Dinitrophenylaminoethanol Synonym
- N-(2,4-Dinitrophenyl)ethanolamine Synonym
- NSC 24188 Synonym
- 2-(2,4-Dinitrophenylamino)ethanol Synonym
- 2,4-Dinitro-N-(2-hydroxyethyl)aniline Synonym
- 2-(2,4-Dinitroanilino)ethanol Synonym
- 2-[(2,4-Dinitrophenyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.18 g/mol | CAS Common Chemistry |
| 227.176 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 |
| 118.54 Ų | RDKit | |
| 108.86 Ų | chempirical lib | |
| LogP | 0.9071999999999998 | RDKit |
| 0.9072 | RDKit | |
| Molar Refractivity | 55.32630000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 227.054220388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 227.18 g/mol. Edit any field — others recompute live.
