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Molecule
Diethyl P-[(4-Fluorophenyl)Methyl]Phosphonate
CAS: 63909-58-0 · C11H16FO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63909-58-0
- Molecular Formula
- C11H16FO3P
- Molecular Mass
- 246.22 g/mol
Identifiers
CAS Registry Number
63909-58-0
SMILES
CCOP(=O)(Cc1ccc(F)cc1)OCC
InChI Key
FIYRZOAUPPNGAO-UHFFFAOYSA-N
InChI
InChI=1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
Names and Synonyms
- Diethyl P-[(4-Fluorophenyl)Methyl]Phosphonate Common Name
- Phosphonic acid, P-[(4-fluorophenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(4-fluorophenyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(4-fluorophenyl)methyl]phosphonate Synonym
- Diethyl (p-fluorophenyl)methanephosphonate Synonym
- Diethyl 4-fluorobenzylphosphonate Synonym
- 4-Fluorobenzylphosphonic acid diethyl ester Synonym
- [(4-Fluorophenyl)methyl]phosphonic acid diethyl ester Synonym
- 1-(Diethoxyphosphorylmethyl)-4-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.22 g/mol | CAS Common Chemistry |
| 246.218 g/mol | RDKit | |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIYRZOAUPPNGAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-fluorophenyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.591800000000002 | RDKit |
| 3.5918 | RDKit | |
| Molar Refractivity | 60.96250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 246.082109222 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 246.22 g/mol. Edit any field — others recompute live.
