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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
Names and Synonyms:
1-Methoxy-4-(2-Nitroethenyl)Benzene
Benzene, 1-methoxy-4-(2-nitroethenyl)-
Anisole, p-(2-nitrovinyl)-
1-Methoxy-4-(2-nitroethenyl)benzene
p-Methoxy-β-nitrostyrene
p-(2-Nitrovinyl)anisole
4-Methoxy-ω-nitrostyrene
4-(2-Nitrovinyl)anisole
4-Methoxy-β-nitrostyrene
1-(4-Methoxyphenyl)-2-nitroethene
2-(4-Methoxyphenyl)-1-nitroethene
1-Methoxy-4-(2-nitrovinyl)benzene
NSC 23856
2-(4-Methoxyphenyl)nitroethylene
Chembridge 5102117
1-Nitro-2-(4-methoxyphenyl)ethene
β-Nitro-4-methoxystyrene
Identifiers:
SMILES:
COc1ccc(C=C[N+](=O)[O-])cc1
InChI:
InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3
Key Properties
Melting Point
86-87 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.058243148 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 |
| LogP | 1.9425999999999999 | RDKit |
| Molar Refractivity | 49.02240000000002 | RDKit |
