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Molecule
2-Methoxy-1-Methyl-4-Nitrobenzene
CAS: 13120-77-9 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13120-77-9
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
13120-77-9
SMILES
COc1cc([N+](=O)[O-])ccc1C
InChI Key
WVQGZNRUEVFXKR-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
Names and Synonyms
- 2-Methoxy-1-Methyl-4-Nitrobenzene Systematic Name
- Benzene, 2-methoxy-1-methyl-4-nitro- Synonym
- Anisole, 2-methyl-5-nitro- Synonym
- 2-Methoxy-1-methyl-4-nitrobenzene Synonym
- 2-Methoxy-4-nitrotoluene Synonym
- 4-Nitro-2-methoxytoluene Synonym
- 2-Methyl-5-nitroanisole Synonym
- NSC 25213 Synonym
- 3-Methoxy-4-methylnitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVQGZNRUEVFXKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 2-Methoxy-1-methyl-4-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.
