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Molecule
Ethanone, 2-Amino-1-(4-Nitrophenyl)-, Hydrochloride (1:1)
CAS: 5425-81-0 · C8H9ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5425-81-0
- Molecular Formula
- C8H9ClN2O3
- Molecular Mass
- 216.62 g/mol
Identifiers
CAS Registry Number
5425-81-0
SMILES
Cl.NCC(=O)c1ccc([N+](=O)[O-])cc1
InChI Key
UJBOVJRECBNSDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-4H,5,9H2;1H
Names and Synonyms
- Ethanone, 2-Amino-1-(4-Nitrophenyl)-, Hydrochloride (1:1) Systematic Name
- Ethanone, 2-amino-1-(4-nitrophenyl)-, hydrochloride (1:1) Synonym
- Acetophenone, 2-amino-4′-nitro-, monohydrochloride Synonym
- Ethanone, 2-amino-1-(4-nitrophenyl)-, monohydrochloride Synonym
- Acetophenone, 2-amino-4′-nitro-, hydrochloride Synonym
- α-Amino-p-nitroacetophenone hydrochloride Synonym
- α-Amino-4′-nitroacetophenone hydrochloride Synonym
- 2-Amino-4′-nitroacetophenone hydrochloride Synonym
- 4′-Nitro-2-aminoacetophenone hydrochloride Synonym
- 2-Amino-1-(4-nitrophenyl)ethanone hydrochloride Synonym
- 2-Amino-1-(4-nitrophenyl)ethan-1-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.62 g/mol | CAS Common Chemistry |
| 216.624 g/mol | RDKit | |
| 216.621 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=CC=C(C=C1)N(=O)=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3.ClH/c9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-4H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UJBOVJRECBNSDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Ethanone, 2-amino-1-(4-nitrophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.23 Ų | RDKit |
| 81.39 Ų | chempirical lib | |
| LogP | 1.1580000000000001 | RDKit |
| 1.158 | RDKit | |
| Molar Refractivity | 53.729300000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 216.030169828 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 |
|---|
200 ppm
180
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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.
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MW = 216.62 g/mol. Edit any field — others recompute live.
