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3-Phthalimidopropionaldehyde
CAS: 2436-29-5 | C11H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2436-29-5
Molecular Formula:
C11H9NO3
Molecular Mass:
203.20 g/mol
Names and Synonyms:
3-Phthalimidopropionaldehyde
2H-Isoindole-2-propanal, 1,3-dihydro-1,3-dioxo-
Phthalimide, N-(2-formylethyl)-
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propanal
β-Phthalimidopropionaldehyde
3-Phthalimidopropionaldehyde
N-(2-Formylethyl)phthalimide
3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionaldehyde
NSC 166600
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propionaldehyde
2-(3-Oxopropyl)isoindole-1,3-dione
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanal
N-(3-Oxopropyl)phthalimide
3-Phthalimidopropanal
3-(1,3-Dioxoisoindolin-2-yl)propanal
3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanal
3-(1,3-Dioxoisoindol-2-yl)propanal
Identifiers:
SMILES:
O=CCCN1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H9NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,7H,3,6H2
Key Properties
Melting Point
119-120 °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 | 203.20 g/mol | CAS Common Chemistry |
| 203.19699999999997 g/mol | RDKit | |
| 203.058243148 g/mol | RDKit | |
| Canonical SMILES | O=CCCN1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,7H,3,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IBSDSIHTMABATG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 3-Phthalimidopropionaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 0.8716000000000002 | RDKit |
| Molar Refractivity | 52.49000000000002 | RDKit |
