Back to Search
4-Aminophthalimide
CAS: 3676-85-5 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3676-85-5
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
4-Aminophthalimide
1H-Isoindole-1,3(2H)-dione, 5-amino-
Phthalimide, 4-amino-
5-Amino-1H-isoindole-1,3(2H)-dione
4-Aminophthalimide
NSC 25173
5-Amino-1,3-dioxo-2,3-dihydro-1H-isoindole
5-Aminoisoindoline-1,3-dione
5-Aminoisoindole-1,3-dione
Identifiers:
SMILES:
Nc1ccc2c(c1)C(=O)N=C2O
InChI:
InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12)
Key Properties
Boiling Point
268-275 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
294 °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 | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Boiling Point | 268-275 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C2=CC(N)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PXRKCOCTEMYUEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 294 °C | CAS Common Chemistry |
| Name | 4-Aminophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.68 Ų | RDKit |
| LogP | 0.7272000000000001 | RDKit |
| Molar Refractivity | 44.3507 | RDKit |
