Back to Search
1-(4-Methoxy-3-Nitrophenyl)Ethanone
CAS: 6277-38-9 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6277-38-9
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
1-(4-Methoxy-3-Nitrophenyl)Ethanone
Ethanone, 1-(4-methoxy-3-nitrophenyl)-
Acetophenone, 4′-methoxy-3′-nitro-
Acetophenone, 4-methoxy-3-nitro-
1-(4-Methoxy-3-nitrophenyl)ethanone
4-Methoxy-3-nitroacetophenone
4′-Methoxy-3′-nitroacetophenone
3′-Nitro-4′-methoxyacetophenone
3-Nitro-4-methoxyacetophenone
NSC 35014
NSC 49586
1-(3-Nitro-4-methoxyphenyl)ethan-1-one
1-(4-Methoxy-3-nitrophenyl)ethan-1-one
Identifiers:
SMILES:
COc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
Key Properties
Melting Point
99.5 °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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXLKYQQBEPCMJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5 °C | CAS Common Chemistry |
| Name | 1-(4-Methoxy-3-nitrophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 1.8059999999999998 | RDKit |
| Molar Refractivity | 49.65290000000001 | RDKit |
