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Molecule
1-(3-Aminophenyl)-1-Propanone
CAS: 1197-05-3 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1197-05-3
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
1197-05-3
SMILES
CCC(=O)c1cccc(N)c1
InChI Key
CGXJUBDTCAAXAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
Names and Synonyms
- 1-(3-Aminophenyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(3-aminophenyl)- Synonym
- Propiophenone, 3′-amino- Synonym
- 1-(3-Aminophenyl)-1-propanone Synonym
- 3-Aminophenyl ethyl ketone Synonym
- 3′-Aminopropiophenone Synonym
- 3-Propionylaniline Synonym
- m-Aminopropiophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999996 g/mol | RDKit | |
| 149.193 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 |
| 1.8615 | RDKit | |
| Molar Refractivity | 45.475900000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 149.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
