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Molecule
2-Methoxy-Β-Nitrostyrene
CAS: 3316-24-3 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3316-24-3
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
3316-24-3
SMILES
COc1ccccc1C=C[N+](=O)[O-]
InChI Key
FVKSRNVYJXQCLK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
Names and Synonyms
- 2-Methoxy-Β-Nitrostyrene Systematic Name
- Benzene, 1-methoxy-2-(2-nitroethenyl)- Synonym
- Anisole, o-(2-nitrovinyl)- Synonym
- 1-Methoxy-2-(2-nitroethenyl)benzene Synonym
- o-Methoxy-β-nitrostyrene Synonym
- 2-(2-Nitrovinyl)anisole Synonym
- 2-Methoxy-β-nitrostyrene Synonym
- NSC 170699 Synonym
- NSC 59450 Synonym
- 1-Methoxy-2-(2-nitrovinyl)benzene Synonym
- 1-Nitro-2-(2-methoxyphenyl)ethylene Synonym
- 1-(2-Methoxyphenyl)-2-nitroethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVKSRNVYJXQCLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-47.5 °C | CAS Common Chemistry |
| Name | 2-Methoxy-β-nitrostyrene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 1.9425999999999999 | RDKit |
| 1.9426 | RDKit | |
| Molar Refractivity | 49.02240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
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