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Phthalonitrile
CAS: 91-15-6 | C8H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-15-6
Molecular Formula:
C8H4N2
Molecular Mass:
128.13 g/mol
Names and Synonyms:
Phthalonitrile
1,2-Benzenedicarbonitrile
Phthalonitrile
o-Dicyanobenzene
Phthalodinitrile
o-Benzenedinitrile
1,2-Dicyanobenzene
o-Cyanobenzonitrile
o-Benzenedicarbonitrile
1,2-Benzodinitrile
1,2-Bis(cyano)benzene
NSC 17562
o-Benzodinitrile
Identifiers:
SMILES:
N#Cc1ccccc1C#N
InChI:
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
Key Properties
Boiling Point
294 °C
CAS Common Chemistry
Melting Point
138 °C
CAS Common Chemistry
Density
1.24 g/cm³
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 |
| 128.13399999999996 g/mol | RDKit | |
| 128.037448128 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.238 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalonitrile | CAS Common Chemistry |
| Boiling Point | 294 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1C#N | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XQZYPMVTSDWCCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | Phthalonitrile | 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 |
