Back to Search
Molecule
2,6-Dimethylnitrobenzene
CAS: 81-20-9 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81-20-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
81-20-9
SMILES
Cc1cccc(C)c1[N+](=O)[O-]
InChI Key
HDFQKJQEWGVKCQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 2,6-Dimethylnitrobenzene Synonym
- Benzene, 1,3-dimethyl-2-nitro- Synonym
- m-Xylene, 2-nitro- Synonym
- 1,3-Dimethyl-2-nitrobenzene Synonym
- 2-Nitro-m-xylene Synonym
- 2,6-Dimethylnitrobenzene Synonym
- 2-Nitro-1,3-dimethylbenzene Synonym
- 2-Nitro-1,3-xylene Synonym
- NSC 9811 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDFQKJQEWGVKCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylnitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.21164 | RDKit |
| 2.2116 | RDKit | |
| Molar Refractivity | 42.57040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
