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Molecule
1-Methoxy-3-Methyl-2-Nitrobenzene
CAS: 5345-42-6 · C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5345-42-6
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
5345-42-6
SMILES
COc1cccc(C)c1[N+](=O)[O-]
InChI Key
MGBRGNWARSQECY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 1-Methoxy-3-Methyl-2-Nitrobenzene Synonym
- Benzene, 1-methoxy-3-methyl-2-nitro- Synonym
- Anisole, 3-methyl-2-nitro- Synonym
- 1-Methoxy-3-methyl-2-nitrobenzene Synonym
- 3-Methyl-2-nitroanisole Synonym
- 3-Methoxy-2-nitrotoluene Synonym
- NSC 3040 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16399999999996 g/mol | RDKit | |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(OC)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGBRGNWARSQECY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 1-Methoxy-3-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 1.9118199999999999 | RDKit |
| 1.9118 | RDKit | |
| Molar Refractivity | 44.38540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
