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Molecule
Nitromesitylene
CAS: 603-71-4 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 603-71-4
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
603-71-4
SMILES
Cc1cc(C)c([N+](=O)[O-])c(C)c1
InChI Key
SCEKDQTVGHRSNS-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
Names and Synonyms
- Nitromesitylene Synonym
- Benzene, 1,3,5-trimethyl-2-nitro- Synonym
- Mesitylene, 2-nitro- Synonym
- 1,3,5-Trimethyl-2-nitrobenzene Synonym
- Nitromesitylene Synonym
- 2,4,6-Trimethyl-1-nitrobenzene Synonym
- 2-Nitromesitylene Synonym
- 2,4,6-Trimethylnitrobenzene Synonym
- Mononitromesitylene Synonym
- 2-Nitro-1,3,5-trimethylbenzene Synonym
- 1-Nitro-2,4,6-trimethylbenzene Synonym
- 3,5-Dimethyl-4-nitrotoluene Synonym
- NSC 5413 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.192 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.176 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 255 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCEKDQTVGHRSNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Nitromesitylene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.520060000000001 | RDKit |
| 2.5201 | RDKit | |
| Molar Refractivity | 47.30740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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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Quick conversion
MW = 165.19 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
