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Molecule
1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone
CAS: 14347-05-8 · C15H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14347-05-8
- Molecular Formula
- C15H13NO4
- Molecular Mass
- 271.27 g/mol
Identifiers
CAS Registry Number
14347-05-8
SMILES
CC(=O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChI Key
OWKGFSOHSDMRJL-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[3-Nitro-4-(Phenylmethoxy)Phenyl]Ethanone Systematic Name
- Ethanone, 1-[3-nitro-4-(phenylmethoxy)phenyl]- Synonym
- Acetophenone, 4′-(benzyloxy)-3′-nitro- Synonym
- 1-[3-Nitro-4-(phenylmethoxy)phenyl]ethanone Synonym
- 4′-Benzyloxy-3′-nitroacetophenone Synonym
- 1-(4-Benzyloxy-3-nitrophenyl)ethanone Synonym
- 1-Acetyl-4-benzyloxy-3-nitrobenzene Synonym
- 1-[4-(Benzyloxy)-3-nitrophenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.27 g/mol | CAS Common Chemistry |
| 271.272 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 3.376400000000002 | RDKit |
| 3.3764 | RDKit | |
| Molar Refractivity | 73.87490000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 271.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 271.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO4.
