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3-Nitrophthalonitrile
CAS: 51762-67-5 | C8H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51762-67-5
Molecular Formula:
C8H3N3O2
Molecular Mass:
173.13 g/mol
Names and Synonyms:
3-Nitrophthalonitrile
1,2-Benzenedicarbonitrile, 3-nitro-
3-Nitro-1,2-benzenedicarbonitrile
2,3-Dicyanonitrobenzene
3-Nitrophthalonitrile
1,2-Dicyano-3-nitrobenzene
3-Nitrophthalodinitrile
3-Nitro-1,2-dicyanobenzene
3-Nitro-o-benzene dinitrile
Identifiers:
SMILES:
N#Cc1cccc([N+](=O)[O-])c1C#N
InChI:
InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
Key Properties
Melting Point
142-143 °C
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 | 173.13 g/mol | CAS Common Chemistry |
| 173.13099999999997 g/mol | RDKit | |
| 173.022526336 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1C#N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UZJZIZFCQFZDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | 3-Nitrophthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.72 Ų | RDKit |
| LogP | 1.3381599999999998 | RDKit |
| Molar Refractivity | 42.52640000000001 | RDKit |
