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2-(2-Phenyldiazenyl)Propanedinitrile
CAS: 6017-21-6 | C9H6N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6017-21-6
Molecular Formula:
C9H6N4
Molecular Mass:
170.17 g/mol
Names and Synonyms:
2-(2-Phenyldiazenyl)Propanedinitrile
Propanedinitrile, 2-(2-phenyldiazenyl)-
Malononitrile, (phenylazo)-
Propanedinitrile, (phenylazo)-
2-(2-Phenyldiazenyl)propanedinitrile
(Phenylazo)malonitrile
(Phenylazo)malononitrile
NSC 263832
2-(Phenyldiazenyl)malononitrile
Identifiers:
SMILES:
N#CC(C#N)N=Nc1ccccc1
InChI:
InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H
Key Properties
Melting Point
144-145 °C @ Solvent: Chloroform
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 | 170.17 g/mol | CAS Common Chemistry |
| 170.17500000000004 g/mol | RDKit | |
| 170.059246192 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)N=NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=KLMBASWITNCMTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2-(2-Phenyldiazenyl)propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 2.1860600000000003 | RDKit |
| Molar Refractivity | 45.972000000000016 | RDKit |
