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1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone
CAS: 14347-05-8 | C15H13NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14347-05-8
Molecular Formula:
C15H13NO4
Molecular Mass:
271.27 g/mol
Names and Synonyms:
1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone
Ethanone, 1-[3-nitro-4-(phenylmethoxy)phenyl]-
Acetophenone, 4′-(benzyloxy)-3′-nitro-
1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone
4′-Benzyloxy-3′-nitroacetophenone
1-(4-Benzyloxy-3-nitrophenyl)ethanone
1-Acetyl-4-benzyloxy-3-nitrobenzene
1-[4-(Benzyloxy)-3-nitrophenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
Key Properties
Melting Point
134-136 °C @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 271.27 g/mol | CAS Common Chemistry |
| 271.272 g/mol | RDKit | |
| 271.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC=2C=CC=CC2)C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO4/c1-11(17)13-7-8-15(14(9-13)16(18)19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWKGFSOHSDMRJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-136 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.376400000000002 | RDKit |
| Molar Refractivity | 73.87490000000003 | RDKit |
