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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 Mass:
128.13 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
Key Properties
Melting Point
162 °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 | 128.13 g/mol | CAS Common Chemistry |
| 128.134 g/mol | RDKit | |
| 128.037448128 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophthalonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(C#N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LAQPNDIUHRHNCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Isophthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.4299600000000001 | RDKit |
| Molar Refractivity | 35.872000000000014 | RDKit |
