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Molecule
Diethyl P-[(4-Methoxyphenyl)Methyl]Phosphonate
CAS: 1145-93-3 · C12H19O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1145-93-3
- Molecular Formula
- C12H19O4P
- Molecular Mass
- 258.25 g/mol
Identifiers
CAS Registry Number
1145-93-3
SMILES
CCOP(=O)(Cc1ccc(OC)cc1)OCC
InChI Key
NKARVHNAACNYGE-UHFFFAOYSA-N
InChI
InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3
Names and Synonyms
- Diethyl P-[(4-Methoxyphenyl)Methyl]Phosphonate Synonym
- Phosphonic acid, P-[(4-methoxyphenyl)methyl]-, diethyl ester Synonym
- Phosphonic acid, (p-methoxybenzyl)-, diethyl ester Synonym
- Phosphonic acid, [(4-methoxyphenyl)methyl]-, diethyl ester Synonym
- Diethyl P-[(4-methoxyphenyl)methyl]phosphonate Synonym
- Diethyl (p-methoxybenzyl)phosphonate Synonym
- Diethyl (4-methoxybenzyl)phosphonate Synonym
- Diethyl 4-methoxybenzylphosphanate Synonym
- 1-(Diethoxyphosphorylmethyl)-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.25 g/mol | CAS Common Chemistry |
| 258.25399999999996 g/mol | RDKit | |
| 258.254 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1363 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC)(OCC)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKARVHNAACNYGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(4-methoxyphenyl)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 3.4613000000000023 | RDKit |
| 3.4613 | RDKit | |
| Molar Refractivity | 67.55650000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 258.10209571800004 g/mol | RDKit |
| Boiling Point | 143 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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 = 258.25 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
