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1,3-Dimethyl-5-Nitrobenzene
CAS: 99-12-7 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-12-7
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
1,3-Dimethyl-5-Nitrobenzene
Benzene, 1,3-dimethyl-5-nitro-
m-Xylene, 5-nitro-
1,3-Dimethyl-5-nitrobenzene
3,5-Dimethyl-1-nitrobenzene
5-Nitro-m-xylene
3,5-Dimethylnitrobenzene
1-Nitro-3,5-dimethylbenzene
NSC 5403
5-Methyl-3-nitrotoluene
Identifiers:
SMILES:
Cc1cc(C)cc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
Key Properties
Boiling Point
274 °C
CAS Common Chemistry
Melting Point
75 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Boiling Point | 274 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYFNZOKBMZKTSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyl-5-nitrobenzene | 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 |
| Molar Refractivity | 42.57040000000002 | RDKit |
