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2-Aminoacetophenone
CAS: 613-89-8 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-89-8
Molecular Formula:
C8H9NO
Molecular Weight:
135.16599999999997 g/mol
Names and Synonyms:
2-Aminoacetophenone
Benzoylethanamine
2-Amino-1-phenylethan-1-one
IHT 389
Irgacure 36P
2-Oxo-2-phenylethanamine
(2-Oxo-2-phenylethyl)amine
1-Phenyl-2-aminoethanone
2-Oxophenethylamine
α-Demethylcathinone
α-Aminoacetophenone
2-Aminoacetophenone
ω-Aminoacetophenone
Phenacylamine
2-Amino-1-phenylethanone
Acetophenone, α-amino-
Acetophenone, 2-amino-
Ethanone, 2-amino-1-phenyl-
Identifiers:
SMILES:
NCC(=O)c1ccccc1
InChI:
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.17 g/mol | Legacy Database |
| cas-boiling-point | 251 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)CN None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HEQOJEGTZCTHCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20 °C None | Legacy Database |
| cas-name | 2-Aminoacetophenone None | Legacy Database |
| LogP | 0.828 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.82690000000002 | RDKit |
