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Diethyl P-[(4-Fluorophenyl)Methyl]Phosphonate
CAS: 63909-58-0 | C11H16FO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63909-58-0
Molecular Formula:
C11H16FO3P
Molecular Mass:
246.22 g/mol
Names and Synonyms:
Diethyl P-[(4-Fluorophenyl)Methyl]Phosphonate
Phosphonic acid, P-[(4-fluorophenyl)methyl]-, diethyl ester
Phosphonic acid, [(4-fluorophenyl)methyl]-, diethyl ester
Diethyl P-[(4-fluorophenyl)methyl]phosphonate
Diethyl (p-fluorophenyl)methanephosphonate
Diethyl 4-fluorobenzylphosphonate
4-Fluorobenzylphosphonic acid diethyl ester
[(4-Fluorophenyl)methyl]phosphonic acid diethyl ester
1-(Diethoxyphosphorylmethyl)-4-fluorobenzene
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(F)cc1)OCC
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 246.22 g/mol | CAS Common Chemistry |
| 246.218 g/mol | RDKit | |
| 246.082109222 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 |
| Molar Refractivity | 60.96250000000004 | RDKit |
