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1-(3-Aminophenyl)-1-Propanone
CAS: 1197-05-3 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1197-05-3
Molecular Formula:
C9H11NO
Molecular Weight:
149.19299999999996 g/mol
Names and Synonyms:
1-(3-Aminophenyl)-1-Propanone
m-Aminopropiophenone
3-Propionylaniline
3′-Aminopropiophenone
3-Aminophenyl ethyl ketone
1-(3-Aminophenyl)-1-propanone
Propiophenone, 3′-amino-
1-Propanone, 1-(3-aminophenyl)-
Identifiers:
SMILES:
CCC(=O)c1cccc(N)c1
InChI:
InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.19299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8615000000000002 | RDKit |
| molecular_mass | 149.19 g/mol | Legacy Database |
| cas-boiling-point | 168-169 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=C(N)C1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CGXJUBDTCAAXAY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | 1-(3-Aminophenyl)-1-propanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.475900000000024 | RDKit |
