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3,4-Diaminobenzonitrile
CAS: 17626-40-3 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17626-40-3
Molecular Formula:
C7H7N3
Molecular Weight:
133.15400000000002 g/mol
Names and Synonyms:
3,4-Diaminobenzonitrile
Benzonitrile, 3,4-diamino-
3,4-Diaminobenzonitrile
4-Cyano-1,2-diaminobenzene
2-Amino-4-cyanoaniline
4-Cyano-o-phenylenediamine
1,2-Diamino-4-cyanobenzene
4-Cyano-1,2-benzenediamine
4-Cyano-1,2-phenylenediamine
Identifiers:
SMILES:
N#Cc1ccc(N)c(N)c1
InChI:
InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
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 | 133.15 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(N)C(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VWLLPPSBBHDXHK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 147.5 °C @ Solvent: Water None | Legacy Database |
| cas-name | 3,4-Diaminobenzonitrile None | Legacy Database |
| LogP | 0.7226800000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 75.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.9818 | RDKit |
