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Diethyl P-[(4-Chlorophenyl)Methyl]Phosphonate
CAS: 39225-17-7 | C11H16ClO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39225-17-7
Molecular Formula:
C11H16ClO3P
Molecular Mass:
262.67 g/mol
Names and Synonyms:
Diethyl P-[(4-Chlorophenyl)Methyl]Phosphonate
Phosphonic acid, P-[(4-chlorophenyl)methyl]-, diethyl ester
Phosphonic acid, [(4-chlorophenyl)methyl]-, diethyl ester
Diethyl P-[(4-chlorophenyl)methyl]phosphonate
p-(Chlorobenzyl)phosphonic acid diethyl ester
Diethyl (p-chlorobenzyl)phosphonate
Diethyl (4-chlorobenzyl)phosphonate
[(4-Chlorophenyl)methyl]phosphonic acid diethyl ester
4-(Chlorobenzyl)phosphonic acid diethyl ester
NSC 202843
1-Chloro-4-(diethoxyphosphorylmethyl)benzene
Identifiers:
SMILES:
CCOP(=O)(Cc1ccc(Cl)cc1)OCC
InChI:
InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
Key Properties
Boiling Point
180 °C @ Press: 3 Torr
CAS Common Chemistry
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 | 262.67 g/mol | CAS Common Chemistry |
| 262.673 g/mol | RDKit | |
| 262.05255868200004 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClO3P/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=BVQPVBZRJSFOEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-chlorophenyl)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 | 4.106100000000003 | RDKit |
| Molar Refractivity | 66.01450000000004 | RDKit |
