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Isophthalonitrile
CAS: 626-17-5 | C8H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-17-5
Molecular Formula:
C8H4N2
Molecular Weight:
128.134 g/mol
Names and Synonyms:
Isophthalonitrile
1,3-Benzenedicarbonitrile
Isophthalonitrile
1,3-Dicyanobenzene
m-Dicyanobenzene
m-Benzenedinitrile
m-Cyanobenzonitrile
3-Cyanobenzonitrile
1,3-Benzodinitrile
IPN
1,3-Bis(cyano)benzene
Meta-dicyanobenzene
m-Dicyanobenzene
NSC 87880
Identifiers:
SMILES:
N#Cc1cccc(C#N)c1
InChI:
InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
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 | 128.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isophthalonitrile None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=CC(C#N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=LAQPNDIUHRHNCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 162 °C None | Legacy Database |
| cas-name | Isophthalonitrile None | Legacy Database |
| wikipedia-name | Isophthalonitrile None | Legacy Database |
| LogP | 1.4299600000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 47.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.872000000000014 | RDKit |
