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1-[4-[(4-Fluorophenyl)Methoxy]-3-Nitrophenyl]Ethanone
CAS: 175136-24-0 | C15H12FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175136-24-0
Molecular Formula:
C15H12FNO4
Molecular Mass:
289.26 g/mol
Names and Synonyms:
1-[4-[(4-Fluorophenyl)Methoxy]-3-Nitrophenyl]Ethanone
Ethanone, 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-
1-[4-[(4-Fluorophenyl)methoxy]-3-nitrophenyl]ethanone
Identifiers:
SMILES:
CC(=O)c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.26 g/mol | CAS Common Chemistry |
| 289.262 g/mol | RDKit | |
| 289.075036084 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC2=CC=C(F)C=C2)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMYCVHFGYFJOJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-[(4-Fluorophenyl)methoxy]-3-nitrophenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 3.515500000000003 | RDKit |
| Molar Refractivity | 73.83290000000001 | RDKit |
