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1-(4,5-Dimethoxy-2-Nitrophenyl)Ethanone
CAS: 4101-32-0 | C10H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4101-32-0
Molecular Formula:
C10H11NO5
Molecular Mass:
225.20 g/mol
Names and Synonyms:
1-(4,5-Dimethoxy-2-Nitrophenyl)Ethanone
Ethanone, 1-(4,5-dimethoxy-2-nitrophenyl)-
Acetophenone, 4′,5′-dimethoxy-2′-nitro-
1-(4,5-Dimethoxy-2-nitrophenyl)ethanone
4′,5′-Dimethoxy-2′-nitroacetophenone
1-(4,5-Dimethoxy-2-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
COc1cc(C(C)=O)c([N+](=O)[O-])cc1OC
InChI:
InChI=1S/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3
Key Properties
Melting Point
133.5-135 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.20 g/mol | CAS Common Chemistry |
| 225.19999999999996 g/mol | RDKit | |
| 225.063722452 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(OC)=C(OC)C=C1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVLFGESHYMKNQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5-135 °C | CAS Common Chemistry |
| Name | 1-(4,5-Dimethoxy-2-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| LogP | 1.8146 | RDKit |
| Molar Refractivity | 56.20490000000003 | RDKit |
