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N-(4-Cyanophenyl)Guanidine
CAS: 5637-42-3 | C8H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5637-42-3
Molecular Formula:
C8H8N4
Molecular Mass:
160.18 g/mol
Names and Synonyms:
N-(4-Cyanophenyl)Guanidine
Guanidine, N-(4-cyanophenyl)-
Guanidine, (p-cyanophenyl)-
Guanidine, (4-cyanophenyl)-
N-(4-Cyanophenyl)guanidine
4-Cyanophenylguanidine
1-(4-Cyanophenyl)guanidine
2-(4-Cyanophenyl)guanidine
Identifiers:
SMILES:
N#Cc1ccc(NC(=N)N)cc1
InChI:
InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12)
Key Properties
Melting Point
220-222 °C @ Solvent: Ethanol
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 | 160.18 g/mol | CAS Common Chemistry |
| 160.17999999999998 g/mol | RDKit | |
| 160.074896256 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BTDGLZSKNFJBER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(4-Cyanophenyl)guanidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.69 Ų | RDKit |
| 62.05 Ų | chempirical lib | |
| LogP | 0.86365 | RDKit |
| 0.8637 | RDKit | |
| -0.23 | chempirical lib | |
| Molar Refractivity | 46.6938 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C8H8N4
