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Molecule
3-Methyl-4-Nitroanisole
CAS: 5367-32-8 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5367-32-8
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
5367-32-8
SMILES
COc1ccc([N+](=O)[O-])c(C)c1
InChI Key
RTZOGYCMIMOVHU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3
Names and Synonyms
- 3-Methyl-4-Nitroanisole Synonym
- Benzene, 4-methoxy-2-methyl-1-nitro- Synonym
- Anisole, 3-methyl-4-nitro- Synonym
- 4-Methoxy-2-methyl-1-nitrobenzene Synonym
- 3-Methyl-4-nitroanisole Synonym
- 5-Methoxy-2-nitrotoluene Synonym
- 3-Methyl-4-nitrophenol methyl ether Synonym
- 2-Nitro-5-methoxytoluene Synonym
- 2-Methyl-4-methoxynitrobenzene Synonym
- NSC 37985 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(OC)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTZOGYCMIMOVHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 3-Methyl-4-nitroanisole | 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 |
| Boiling Point | 16-20 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
