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N-Carbethoxyphthalimide
CAS: 22509-74-6 | C11H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22509-74-6
Molecular Formula:
C11H9NO4
Molecular Mass:
219.20 g/mol
Names and Synonyms:
N-Carbethoxyphthalimide
2H-Isoindole-2-carboxylic acid, 1,3-dihydro-1,3-dioxo-, ethyl ester
2-Isoindolinecarboxylic acid, 1,3-dioxo-, ethyl ester
Ethyl N-phthaloylcarbamate
N-Carbethoxyphthalimide
N-(Ethoxycarbonyl)phthalimide
N-Carboethoxyphthalimide
Nefkens' reagent
2-(Carbethoxy)phthalimide
Reagents, Nefkens'
Carbethoxyphthalimide
NSC 76576
Ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate
ethyl 1,3-dioxo-1,3-dihydro-2H-isoindole-2-carboxylate
Ethyl 1,3-dioxo-1,3-dihydroisoindole-2-carboxylate
1,3-Dioxo-1,3-dihydroisoindole-2-carboxylic acid ethyl ester
Ethyl 1,3-dioxoisoindoline-2-carboxylate
Ethyl 1,3-dioxo-2,3-dihydro-1H-isoindole-2-carboxylate
1,3-Dioxoisoindoline-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)N1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3
Key Properties
Melting Point
90-92 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 |
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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 | 219.20 g/mol | CAS Common Chemistry |
| 219.196 g/mol | RDKit | |
| 219.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)N1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO4/c1-2-16-11(15)12-9(13)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VRHAQNTWKSVEEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-92 °C | CAS Common Chemistry |
| Name | N-Carbethoxyphthalimide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| LogP | 1.4391 | RDKit |
| Molar Refractivity | 53.96400000000002 | RDKit |
