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P-Aminoacetophenone
CAS: 99-92-3 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-92-3
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
P-Aminoacetophenone
1-(4-Aminophenyl)ethan-1-one
T 3788
NSC 3242
p-Acetylphenylamine
p-Aminoacetophenone
4-Acetylphenylamine
4-Aminophenyl methyl ketone
p-Aminophenyl methyl ketone
1-Acetyl-4-aminobenzene
4′-Aminoacetophenone
p-Acetylaniline
4-Acetylaniline
p-Aminoacetylbenzene
1-(4-Aminophenyl)ethanone
Acetophenone, p-amino-
Acetophenone, 4′-amino-
Ethanone, 1-(4-aminophenyl)-
Identifiers:
SMILES:
CC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3
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 |
| density | 1.20 g/cm³ | Legacy Database |
| cas-boiling-point | 293-295 °C None | Legacy Database |
| cas-canonical-smile | O=C(C1=CC=C(N)C=C1)C None | Legacy Database |
| cas-density | 1.20 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GPRYKVSEZCQIHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 106 °C None | Legacy Database |
| cas-name | p-Aminoacetophenone None | Legacy Database |
| LogP | 1.4714 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.166 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 | 1 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 | 40.85890000000001 | RDKit |
