Back to Search
Molecule
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
Identifiers
CAS Registry Number
626-17-5
SMILES
N#Cc1cccc(C#N)c1
InChI Key
LAQPNDIUHRHNCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
Names and Synonyms
- Isophthalonitrile Synonym
- 1,3-Benzenedicarbonitrile Synonym
- Isophthalonitrile Synonym
- 1,3-Dicyanobenzene Synonym
- m-Dicyanobenzene Synonym
- m-Benzenedinitrile Synonym
- m-Cyanobenzonitrile Synonym
- 3-Cyanobenzonitrile Synonym
- 1,3-Benzodinitrile Synonym
- IPN Synonym
- 1,3-Bis(cyano)benzene Synonym
- Meta-dicyanobenzene Synonym
- m-Dicyanobenzene Synonym
- NSC 87880 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.134 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 |
| 1.43 | RDKit | |
| Molar Refractivity | 35.872000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.037448128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2.
