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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 Weight:
151.165 g/mol
Names and Synonyms:
2,6-Dimethylnitrobenzene
Benzene, 1,3-dimethyl-2-nitro-
m-Xylene, 2-nitro-
1,3-Dimethyl-2-nitrobenzene
2-Nitro-m-xylene
2,6-Dimethylnitrobenzene
2-Nitro-1,3-dimethylbenzene
2-Nitro-1,3-xylene
NSC 9811
Identifiers:
SMILES:
Cc1cccc(C)c1[N+](=O)[O-]
InChI:
InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-boiling-point | 226 °C | Legacy Database | |
| cas-canonical-smile | O=N(=O)C=1C(=CC=CC1C)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=HDFQKJQEWGVKCQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 15 °C | Legacy Database | |
| cas-name | 2,6-Dimethylnitrobenzene | Legacy Database | |
| LogP | 2.21164 | RDKit | |
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 43.14 Ų | RDKit |
| Molar | Molar Refractivity | 42.57040000000002 | RDKit |
