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2-[(4-Methyl-2-Nitrophenyl)Amino]Ethanol
CAS: 100418-33-5 | C9H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100418-33-5
Molecular Formula:
C9H12N2O3
Molecular Mass:
196.21 g/mol
Names and Synonyms:
2-[(4-Methyl-2-Nitrophenyl)Amino]Ethanol
Ethanol, 2-[(4-methyl-2-nitrophenyl)amino]-
2-[(4-Methyl-2-nitrophenyl)amino]ethanol
4-(2-Hydroxyethylamino)-3-nitrotoluene
4-[(2-Hydroxyethyl)amino]-3-nitro-1-methylbenzene
2-[(4-Methyl-2-nitrophenyl)amino]ethan-1-ol
2-(4-Methyl-2-nitroanilino)ethanol
Identifiers:
SMILES:
Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChI:
InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3
Key Properties
Melting Point
82-83 °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
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 |
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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 | 196.21 g/mol | CAS Common Chemistry |
| 196.20600000000002 g/mol | RDKit | |
| 196.084792244 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1NCCO)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O3/c1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCZQUWZLEIYDBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | 2-[(4-Methyl-2-nitrophenyl)amino]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.39999999999999 Ų | RDKit |
| LogP | 1.3074199999999998 | RDKit |
| Molar Refractivity | 53.408900000000024 | RDKit |
