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Molecule
4′-Morpholinoacetophenone
CAS: 39910-98-0 · C12H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39910-98-0
- Molecular Formula
- C12H15NO2
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
39910-98-0
SMILES
CC(=O)c1ccc(N2CCOCC2)cc1
InChI Key
AKQWEDMTPCAESO-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
Names and Synonyms
- 4′-Morpholinoacetophenone Synonym
- Ethanone, 1-[4-(4-morpholinyl)phenyl]- Synonym
- Acetophenone, 4′-morpholino- Synonym
- 1-[4-(4-Morpholinyl)phenyl]ethanone Synonym
- 4′-Morpholinoacetophenone Synonym
- N-(4-Acetylphenyl)morpholine Synonym
- 4-(4-Morpholinyl)acetophenone Synonym
- 4′-Morpholin-4-ylacetophenone Synonym
- 1-(4-Morpholinophenyl)ethanone Synonym
- 4-(4-Acetylphenyl)morpholine Synonym
- 1-(4-Morpholinophenyl)ethan-1-one Synonym
- 1-[4-(Morpholin-4-yl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.25699999999995 g/mol | RDKit | |
| 205.257 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)N2CCOCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AKQWEDMTPCAESO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 4′-Morpholinoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 1.7258000000000002 | RDKit |
| 1.7258 | RDKit | |
| Molar Refractivity | 59.47850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 205.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 205.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO2.
