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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
Names and Synonyms:
Dimethyl P-(Phenylmethyl)Phosphonate
Phosphonic acid, P-(phenylmethyl)-, dimethyl ester
Phosphonic acid, benzyl-, dimethyl ester
Phosphonic acid, (phenylmethyl)-, dimethyl ester
Dimethyl P-(phenylmethyl)phosphonate
Dimethyl benzylphosphonate
NSC 202848
Identifiers:
SMILES:
COP(=O)(Cc1ccccc1)OC
InChI:
InChI=1S/C9H13O3P/c1-11-13(10,12-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Key Properties
Boiling Point
132 °C @ Press: 0.3 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 | 200.17 g/mol | CAS Common Chemistry |
| 200.174 g/mol | RDKit | |
| 200.06023090600002 g/mol | RDKit | |
| Boiling Point | 132 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.770500000000034 | RDKit |
