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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 Mass:
149.19 g/mol
Names and Synonyms:
1-(3-Aminophenyl)-1-Propanone
1-Propanone, 1-(3-aminophenyl)-
Propiophenone, 3′-amino-
1-(3-Aminophenyl)-1-propanone
3-Aminophenyl ethyl ketone
3′-Aminopropiophenone
3-Propionylaniline
m-Aminopropiophenone
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
Key Properties
Boiling Point
168-169 °C
CAS Common Chemistry
Melting Point
42 °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 | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999996 g/mol | RDKit | |
| 149.084063972 g/mol | RDKit | |
| Boiling Point | 168-169 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(N)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CGXJUBDTCAAXAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | 1-(3-Aminophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.8615000000000002 | RDKit |
| Molar Refractivity | 45.475900000000024 | RDKit |
