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Molecule
1,4-Dicyanobenzene
CAS: 623-26-7 · C8H4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-26-7
- Molecular Formula
- C8H4N2
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
623-26-7
SMILES
N#Cc1ccc(C#N)cc1
InChI Key
BHXFKXOIODIUJO-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
Names and Synonyms
- 1,4-Dicyanobenzene Synonym
- 1,4-Benzenedicarbonitrile Synonym
- Terephthalonitrile Synonym
- 1,4-Dicyanobenzene Synonym
- p-Dicyanobenzene Synonym
- p-Phthalodinitrile Synonym
- p-Benzenedinitrile Synonym
- Terephthalodinitrile Synonym
- 4-Cyanobenzonitrile Synonym
- Terephthalic acid dinitrile Synonym
- 1,4-Benzodinitrile Synonym
- p-Phthalonitrile Synonym
- p-Cyanobenzonitrile Synonym
- 1,4-Bis(cyano)benzene Synonym
- p-Benzenedicarbonitrile Synonym
- NSC 144977 Synonym
- NSC 78439 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/1,4-Dicyanobenzene | CAS Common Chemistry |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C#N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BHXFKXOIODIUJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | 1,4-Dicyanobenzene | 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...
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200 ppm
180
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| 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2.
