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Molecule
4-Nitrophthalonitrile
CAS: 31643-49-9 · C8H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31643-49-9
- Molecular Formula
- C8H3N3O2
- Molecular Mass
- 173.13 g/mol
Identifiers
CAS Registry Number
31643-49-9
SMILES
N#Cc1ccc([N+](=O)[O-])cc1C#N
InChI Key
NTZMSBAAHBICLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H
Names and Synonyms
- 4-Nitrophthalonitrile Systematic Name
- 1,2-Benzenedicarbonitrile, 4-nitro- Synonym
- Phthalonitrile, 4-nitro- Synonym
- 4-Nitro-1,2-benzenedicarbonitrile Synonym
- 4-Nitrophthalonitrile Synonym
- 3,4-Dicyanonitrobenzene Synonym
- 1,2-Dicyano-4-nitrobenzene Synonym
- 4-Nitro-1,2-dicyanobenzene Synonym
- 4-Nitro-o-benzenedinitrile Synonym
- NSC 123374 Synonym
- 4-Nitro-1,2-phthalonitrile Synonym
- 3,4-Dicyano-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.13 g/mol | CAS Common Chemistry |
| 173.131 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1C#N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NTZMSBAAHBICLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | 4-Nitrophthalonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.72 Ų | RDKit |
| LogP | 1.3381599999999998 | RDKit |
| 1.3382 | RDKit | |
| Molar Refractivity | 42.52640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 173.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3N3O2.
