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3′-Aminoacetophenone
CAS: 99-03-6 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-03-6
Molecular Formula:
C8H9NO
Molecular Weight:
135.166 g/mol
Names and Synonyms:
3′-Aminoacetophenone
1-(3-Aminophenyl)ethan-1-one
3-Methylcarbonylaniline
NSC 7637
3-Acetylphenylamine
1-Acetyl-3-aminobenzene
3-Acetylaniline
m-Acetylaniline
3′-Aminoacetophenone
m-Aminoacetophenone
β-Aminoacetophenone
m-Aminoacetylbenzene
1-(3-Aminophenyl)ethanone
Acetophenone, 3′-amino-
Ethanone, 1-(3-aminophenyl)-
Identifiers:
SMILES:
CC(=O)c1cccc(N)c1
InChI:
InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/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 |
| cas-boiling-point | 289.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=C(N)C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CKQHAYFOPRIUOM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98.5 °C None | Legacy Database |
| cas-name | 3′-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 |
