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Ethanone, 1-(2-Aminophenyl)-, Hydrochloride (1:1)
CAS: 25384-14-9 | C8H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25384-14-9
Molecular Formula:
C8H10ClNO
Molecular Mass:
171.63 g/mol
Names and Synonyms:
Ethanone, 1-(2-Aminophenyl)-, Hydrochloride (1:1)
Ethanone, 1-(2-aminophenyl)-, hydrochloride (1:1)
Acetophenone, 2′-amino-, hydrochloride
Ethanone, 1-(2-aminophenyl)-, hydrochloride
o-Aminoacetophenone hydrochloride
2′-Aminoacetophenone hydrochloride
1-(2-Aminophenyl)ethanone hydrochloride
Identifiers:
SMILES:
CC(=O)c1ccccc1N.Cl
InChI:
InChI=1S/C8H9NO.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-5H,9H2,1H3;1H
Key Properties
Melting Point
264-265 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999995 g/mol | RDKit | |
| 171.04509162 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO.ClH/c1-6(10)7-4-2-3-5-8(7)9;/h2-5H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=APTPPYQXBFFQHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264-265 °C | CAS Common Chemistry |
| Name | Ethanone, 1-(2-aminophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.8932000000000002 | RDKit |
| Molar Refractivity | 48.10690000000002 | RDKit |
