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Molecule
2-[(4-Methyl-2-Nitrophenyl)Amino]Ethanol
CAS: 100418-33-5 · C9H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100418-33-5
- Molecular Formula
- C9H12N2O3
- Molecular Mass
- 196.21 g/mol
Identifiers
CAS Registry Number
100418-33-5
SMILES
Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChI Key
SCZQUWZLEIYDBD-UHFFFAOYSA-N
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
Names and Synonyms
- 2-[(4-Methyl-2-Nitrophenyl)Amino]Ethanol Systematic Name
- Ethanol, 2-[(4-methyl-2-nitrophenyl)amino]- Synonym
- 2-[(4-Methyl-2-nitrophenyl)amino]ethanol Synonym
- 4-(2-Hydroxyethylamino)-3-nitrotoluene Synonym
- 4-[(2-Hydroxyethyl)amino]-3-nitro-1-methylbenzene Synonym
- 2-[(4-Methyl-2-nitrophenyl)amino]ethan-1-ol Synonym
- 2-(4-Methyl-2-nitroanilino)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.21 g/mol | CAS Common Chemistry |
| 196.20600000000002 g/mol | RDKit | |
| 196.206 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 |
| 75.4 Ų | RDKit | |
| 70.56 Ų | chempirical lib | |
| LogP | 1.3074199999999998 | RDKit |
| 1.3074 | RDKit | |
| Molar Refractivity | 53.408900000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 196.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 196.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O3.
