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Molecule
3-Methyl-4-Nitrobenzonitrile
CAS: 96784-54-2 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96784-54-2
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
96784-54-2
SMILES
Cc1cc(C#N)ccc1[N+](=O)[O-]
InChI Key
IHVNKSXTJZNBQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3
Names and Synonyms
- 3-Methyl-4-Nitrobenzonitrile Systematic Name
- Benzonitrile, 3-methyl-4-nitro- Synonym
- m-Tolunitrile, 4-nitro- Synonym
- 3-Methyl-4-nitrobenzonitrile Synonym
- 4-Nitro-3-methylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.14799999999997 g/mol | RDKit | |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(=C1)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHVNKSXTJZNBQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-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
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
