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Molecule
Dimethyl P-(Phenylmethyl)Phosphonate
CAS: 773-47-7 · C9H13O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 773-47-7
- Molecular Formula
- C9H13O3P
- Molecular Mass
- 200.17 g/mol
Identifiers
CAS Registry Number
773-47-7
SMILES
COP(=O)(Cc1ccccc1)OC
InChI Key
QLNYTKJCHFEIDA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13O3P/c1-11-13(10,12-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Names and Synonyms
- Dimethyl P-(Phenylmethyl)Phosphonate Synonym
- Phosphonic acid, P-(phenylmethyl)-, dimethyl ester Synonym
- Phosphonic acid, benzyl-, dimethyl ester Synonym
- Phosphonic acid, (phenylmethyl)-, dimethyl ester Synonym
- Dimethyl P-(phenylmethyl)phosphonate Synonym
- Dimethyl benzylphosphonate Synonym
- NSC 202848 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.17 g/mol | CAS Common Chemistry |
| 200.174 g/mol | RDKit | |
| Canonical SMILES | O=P(OC)(OC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13O3P/c1-11-13(10,12-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLNYTKJCHFEIDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl P-(phenylmethyl)phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.6725000000000003 | RDKit |
| 2.6725 | RDKit | |
| Molar Refractivity | 51.770500000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 200.06023090600002 g/mol | RDKit |
| Boiling Point | 132 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 200.17 g/mol. Edit any field — others recompute live.
