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Molecule
1-[4-[(4-Fluorophenyl)Methoxy]Phenyl]Ethanone
CAS: 72293-96-0 · C15H13FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72293-96-0
- Molecular Formula
- C15H13FO2
- Molecular Mass
- 244.26 g/mol
Identifiers
CAS Registry Number
72293-96-0
SMILES
CC(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChI Key
MQJDMMIBGFVIDR-UHFFFAOYSA-N
InChI
InChI=1S/C15H13FO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3
Names and Synonyms
- 1-[4-[(4-Fluorophenyl)Methoxy]Phenyl]Ethanone Synonym
- 1-(4-((4-Fluorobenzyl)oxy)phenyl)ethanone Synonym
- Ethanone, 1-[4-[(4-fluorophenyl)methoxy]phenyl]- Synonym
- 1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone Synonym
- 1-(4-((4-Fluorobenzyl)oxy)phenyl)ethan-1-one Synonym
- 1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.26 g/mol | CAS Common Chemistry |
| 244.265 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OCC2=CC=C(F)C=C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13FO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQJDMMIBGFVIDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.607300000000002 | RDKit |
| 3.6073 | RDKit | |
| Molar Refractivity | 67.17850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 244.089957876 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.
External Resources
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MW = 244.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13FO2.
