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1,2-Dimethoxy-4-(2-Nitro-1-Propen-1-Yl)Benzene
CAS: 122-47-4 | C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-47-4
Molecular Formula:
C11H13NO4
Molecular Mass:
223.23 g/mol
Names and Synonyms:
1,2-Dimethoxy-4-(2-Nitro-1-Propen-1-Yl)Benzene
Benzene, 1,2-dimethoxy-4-(2-nitro-1-propen-1-yl)-
Benzene, 1,2-dimethoxy-4-(2-nitropropenyl)-
Benzene, 1,2-dimethoxy-4-(2-nitro-1-propenyl)-
1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene
1,2-Dimethoxy-4-(2-nitropropenyl)benzene
NSC 105317
NSC 12113
NSC 243016
NSC 54548
1,2-Dimethoxy-4-(2-nitroprop-1-enyl)benzene
3,4-Dimethoxy-β-methyl-β-nitrostyrene
Identifiers:
SMILES:
COc1ccc(C=C(C)[N+](=O)[O-])cc1OC
InChI:
InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3
Key Properties
Melting Point
73 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999995 g/mol | RDKit | |
| 223.084457896 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C(=CC1=CC=C(OC)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGFBGRHDJMANRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| LogP | 2.3413000000000004 | RDKit |
| Molar Refractivity | 60.19140000000003 | RDKit |
