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Molecule
Phthalimidopropiophenone
CAS: 19437-20-8 · C17H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19437-20-8
- Molecular Formula
- C17H13NO3
- Molecular Mass
- 279.30 g/mol
Identifiers
CAS Registry Number
19437-20-8
SMILES
CC(C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChI Key
CKLKGWHINGNHOK-UHFFFAOYSA-N
InChI
InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3
Names and Synonyms
- Phthalimidopropiophenone Common Name
- 1H-Isoindole-1,3(2H)-dione, 2-(1-methyl-2-oxo-2-phenylethyl)- Synonym
- Phthalimide, N-(α-methylphenacyl)- Synonym
- 2-(1-Methyl-2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione Synonym
- 2-Phthalimidopropiophenone Synonym
- 2-(1-Oxo-1-phenylpropan-2-yl)isoindole-1,3-dione Synonym
- 2-(1-Oxo-1-phenylpropan-2-yl)isoindoline-1,3-dione Synonym
- 2-(1-Oxo-1-phenylpropan-2-yl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.30 g/mol | CAS Common Chemistry |
| 279.295 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalimidopropiophenone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1C(C(=O)C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13NO3/c1-11(15(19)12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-14(13)17(18)21/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKLKGWHINGNHOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 2-Phthalimidopropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| 54.22 Ų | chempirical lib | |
| LogP | 2.554000000000001 | RDKit |
| 2.554 | RDKit | |
| Molar Refractivity | 77.17650000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 279.08954327600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 279.30 g/mol. Edit any field — others recompute live.
