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Molecule
4-Methyl-3-Nitrobenzonitrile
CAS: 939-79-7 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-79-7
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
939-79-7
SMILES
Cc1ccc(C#N)cc1[N+](=O)[O-]
InChI Key
KOFBNBCOGKLUOM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
Names and Synonyms
- 4-Methyl-3-Nitrobenzonitrile Synonym
- Benzonitrile, 4-methyl-3-nitro- Synonym
- p-Tolunitrile, 3-nitro- Synonym
- 4-Methyl-3-nitrobenzonitrile Synonym
- 3-Nitro-4-tolunitrile Synonym
- 3-Nitro-p-tolunitrile Synonym
- 4-Cyano-2-nitrotoluene Synonym
- 3-Nitro-4-methylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOFBNBCOGKLUOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-98 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Methyl-3-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 1.7749 | RDKit |
| Molar Refractivity | 42.548400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
