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Molecule
1-Methoxy-4-(2-Nitroethenyl)Benzene
CAS: 3179-10-0 · C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3179-10-0
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
3179-10-0
SMILES
COc1ccc(C=C[N+](=O)[O-])cc1
InChI Key
JKQUXSHVQGBODD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3
Names and Synonyms
- 1-Methoxy-4-(2-Nitroethenyl)Benzene Systematic Name
- Benzene, 1-methoxy-4-(2-nitroethenyl)- Synonym
- Anisole, p-(2-nitrovinyl)- Synonym
- 1-Methoxy-4-(2-nitroethenyl)benzene Synonym
- p-Methoxy-β-nitrostyrene Synonym
- p-(2-Nitrovinyl)anisole Synonym
- 4-Methoxy-ω-nitrostyrene Synonym
- 4-(2-Nitrovinyl)anisole Synonym
- 4-Methoxy-β-nitrostyrene Synonym
- 1-(4-Methoxyphenyl)-2-nitroethene Synonym
- 2-(4-Methoxyphenyl)-1-nitroethene Synonym
- 1-Methoxy-4-(2-nitrovinyl)benzene Synonym
- NSC 23856 Synonym
- 2-(4-Methoxyphenyl)nitroethylene Synonym
- Chembridge 5102117 Synonym
- 1-Nitro-2-(4-methoxyphenyl)ethene Synonym
- β-Nitro-4-methoxystyrene 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=CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKQUXSHVQGBODD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Methoxy-4-(2-nitroethenyl)benzene | 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 | 49.02240000000002 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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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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