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Molecule
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
Identifiers
CAS Registry Number
99-12-7
SMILES
Cc1cc(C)cc([N+](=O)[O-])c1
InChI Key
BYFNZOKBMZKTSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 1,3-Dimethyl-5-Nitrobenzene Systematic Name
- Benzene, 1,3-dimethyl-5-nitro- Synonym
- m-Xylene, 5-nitro- Synonym
- 1,3-Dimethyl-5-nitrobenzene Synonym
- 3,5-Dimethyl-1-nitrobenzene Synonym
- 5-Nitro-m-xylene Synonym
- 3,5-Dimethylnitrobenzene Synonym
- 1-Nitro-3,5-dimethylbenzene Synonym
- NSC 5403 Synonym
- 5-Methyl-3-nitrotoluene 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 | 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 |
| 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
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1
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200 ppm
180
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| 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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
