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Molecule
1-[4-[(4-Fluorophenyl)Methoxy]-3-Nitrophenyl]Ethanone
CAS: 175136-24-0 · C15H12FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175136-24-0
- Molecular Formula
- C15H12FNO4
- Molecular Mass
- 289.26 g/mol
Identifiers
CAS Registry Number
175136-24-0
SMILES
CC(=O)c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChI Key
XMYCVHFGYFJOJX-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[4-[(4-Fluorophenyl)Methoxy]-3-Nitrophenyl]Ethanone Synonym
- Ethanone, 1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]- Synonym
- 1-[4-[(4-Fluorophenyl)methoxy]-3-nitrophenyl]ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.26 g/mol | CAS Common Chemistry |
| 289.262 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 |
| 64.6 Ų | chempirical lib | |
| LogP | 3.515500000000003 | RDKit |
| 3.5155 | RDKit | |
| Molar Refractivity | 73.83290000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 289.075036084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 289.26 g/mol. Edit any field — others recompute live.
