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Molecule
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
Identifiers
CAS Registry Number
91-15-6
SMILES
N#Cc1ccccc1C#N
InChI Key
XQZYPMVTSDWCCE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
Names and Synonyms
- Phthalonitrile Synonym
- 1,2-Benzenedicarbonitrile Synonym
- Phthalonitrile Synonym
- o-Dicyanobenzene Synonym
- Phthalodinitrile Synonym
- o-Benzenedinitrile Synonym
- 1,2-Dicyanobenzene Synonym
- o-Cyanobenzonitrile Synonym
- o-Benzenedicarbonitrile Synonym
- 1,2-Benzodinitrile Synonym
- 1,2-Bis(cyano)benzene Synonym
- NSC 17562 Synonym
- o-Benzodinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.13399999999996 g/mol | RDKit | |
| 128.134 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 |
| 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 128.13 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2.
