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Phthalimide
CAS: 85-41-6 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-41-6
Molecular Formula:
C8H5NO2
Molecular Weight:
147.13299999999995 g/mol
Names and Synonyms:
Phthalimide
2,3-Dihydro-1H-isoindole-1,3-dione
1,3-Dihydro-2H-isoindole-1,3-dione
Kladnoite
1,3-Dioxo-1,3-dihydroisoindole
NSC 3108
Levegal PEW-T
Phthalic dicarboximide
Phenylimide
1,2-Benzenedicarboximide
Benzoimide
1,3-Isoindolinedione
Isoindole-1,3-dione
Phthalimide
1H-Isoindole-1,3(2H)-dione
Identifiers:
SMILES:
O=C1N=C(O)c2ccccc21
InChI:
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phthalimide None | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=XKJCHHZQLQNZHY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 238 °C None | Legacy Database |
| cas-name | Phthalimide None | Legacy Database |
| wikipedia-name | Phthalimide None | Legacy Database |
| LogP | 1.145 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.66 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.93830000000001 | RDKit |
