Back to Search
Molecule
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 Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
17626-40-3
SMILES
N#Cc1ccc(N)c(N)c1
InChI Key
VWLLPPSBBHDXHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
Names and Synonyms
- 3,4-Diaminobenzonitrile Synonym
- Benzonitrile, 3,4-diamino- Synonym
- 3,4-Diaminobenzonitrile Synonym
- 4-Cyano-1,2-diaminobenzene Synonym
- 2-Amino-4-cyanoaniline Synonym
- 4-Cyano-o-phenylenediamine Synonym
- 1,2-Diamino-4-cyanobenzene Synonym
- 4-Cyano-1,2-benzenediamine Synonym
- 4-Cyano-1,2-phenylenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.15400000000002 g/mol | RDKit | |
| 133.154 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VWLLPPSBBHDXHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3,4-Diaminobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.83 Ų | RDKit |
| LogP | 0.7226800000000001 | RDKit |
| 0.7227 | RDKit | |
| Molar Refractivity | 39.9818 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 133.063997224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3.
