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4-Amino-1,2-Benzenedicarbonitrile
CAS: 56765-79-8 | C8H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56765-79-8
Molecular Formula:
C8H5N3
Molecular Weight:
143.149 g/mol
Names and Synonyms:
4-Amino-1,2-Benzenedicarbonitrile
1,2-Benzenedicarbonitrile, 4-amino-
Phthalonitrile, 4-amino-
4-Amino-1,2-benzenedicarbonitrile
4-Aminophthalonitrile
3,4-Dicyanoaniline
4-Amino-1,2-dicyanobenzene
NSC 309814
Identifiers:
SMILES:
N#Cc1ccc(N)cc1C#N
InChI:
InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
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 | 143.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(N)C=C1C#N None | Legacy Database |
| cas-inchi | InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RRCAJFYQXKPXOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222 °C None | Legacy Database |
| cas-name | 4-Amino-1,2-benzenedicarbonitrile None | Legacy Database |
| LogP | 1.01216 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.04834716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 73.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.284400000000005 | RDKit |
