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Molecule
4'-Aminopropiophenone
CAS: 70-69-9 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70-69-9
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
70-69-9
SMILES
CCC(=O)c1ccc(N)cc1
InChI Key
FSWXOANXOQPCFF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
Names and Synonyms
- 4'-Aminopropiophenone Systematic Name
- 1-Propanone, 1-(4-aminophenyl)- Synonym
- Propiophenone, 4′-amino- Synonym
- 1-(4-Aminophenyl)-1-propanone Synonym
- PAPP Synonym
- p-Aminopropiophenone Synonym
- 4′-Aminopropiophenone Synonym
- NSC 3187 Synonym
- NSC 404994 Synonym
- 4-Propionylaniline Synonym
- 4-Propanoylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.193 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4%27-Aminopropiophenone | CAS Common Chemistry |
| Boiling Point | 482 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSWXOANXOQPCFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | p-Aminopropiophenone | 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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0 ppm
| 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.
