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Molecule
Diethyl P-[(4-Chlorophenyl)Methyl]Phosphonate
CAS: 39225-17-7 · C11H16ClO3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39225-17-7
- Molecular Formula
- C11H16ClO3P
- Molecular Mass
- 262.67 g/mol
Identifiers
CAS Registry Number
39225-17-7
SMILES
CCOP(=O)(Cc1ccc(Cl)cc1)OCC
InChI Key
BVQPVBZRJSFOEZ-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl P-[(4-Chlorophenyl)Methyl]Phosphonate Synonym
- Phosphonic acid, P-[(4-chlorophenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, [(4-chlorophenyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(4-chlorophenyl)methyl]phosphonate Synonym
- p-(Chlorobenzyl)phosphonic acid diethyl ester Synonym
- Diethyl (p-chlorobenzyl)phosphonate Synonym
- Diethyl (4-chlorobenzyl)phosphonate Synonym
- [(4-Chlorophenyl)methyl]phosphonic acid diethyl ester Synonym
- 4-(Chlorobenzyl)phosphonic acid diethyl ester Synonym
- NSC 202843 Synonym
- 1-Chloro-4-(diethoxyphosphorylmethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.67 g/mol | CAS Common Chemistry |
| 262.673 g/mol | RDKit | |
| 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 |
| 4.1061 | RDKit | |
| Molar Refractivity | 66.01450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 262.05255868200004 g/mol | RDKit |
| Boiling Point | 180 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 262.67 g/mol. Edit any field — others recompute live.
