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Molecule
Dimethyl P-Phenylphosphonate
CAS: 2240-41-7 · C8H11O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2240-41-7
- Molecular Formula
- C8H11O3P
- Molecular Mass
- 186.15 g/mol
Identifiers
CAS Registry Number
2240-41-7
SMILES
COP(=O)(OC)c1ccccc1
InChI Key
OXDOANYFRLHSML-UHFFFAOYSA-N
InChI
InChI=1S/C8H11O3P/c1-10-12(9,11-2)8-6-4-3-5-7-8/h3-7H,1-2H3
Names and Synonyms
- Dimethyl P-Phenylphosphonate Common Name
- Phosphonic acid, P-phenyl-, dimethyl ester Synonym
- Phosphonic acid, phenyl-, dimethyl ester Synonym
- Dimethyl P-phenylphosphonate Synonym
- Dimethyl phenylphosphonate Synonym
- Dimethyl benzenephosphonate Synonym
- Phenylphosphonic acid dimethyl ester Synonym
- Dimethoxyphenylphosphine oxide Synonym
- NSC 62258 Synonym
- O,O-Dimethyl phenylphosphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.15 g/mol | CAS Common Chemistry |
| 186.14700000000002 g/mol | RDKit | |
| 186.147 g/mol | RDKit | |
| Canonical SMILES | O=P(OC)(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11O3P/c1-10-12(9,11-2)8-6-4-3-5-7-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OXDOANYFRLHSML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-phenylphosphonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7977999999999998 | RDKit |
| 1.7978 | RDKit | |
| Molar Refractivity | 47.70050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 186.044580842 g/mol | RDKit |
| Boiling Point | 103-104 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.15 g/mol. Edit any field — others recompute live.
