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Diethyl P-[(Phenylthio)Methyl]Phosphonate
CAS: 38066-16-9 | C11H17O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38066-16-9
Molecular Formula:
C11H17O3PS
Molecular Mass:
260.29 g/mol
Names and Synonyms:
Diethyl P-[(Phenylthio)Methyl]Phosphonate
Phosphonic acid, P-[(phenylthio)methyl]-, diethyl ester
Phosphonic acid, [(phenylthio)methyl]-, diethyl ester
Diethyl P-[(phenylthio)methyl]phosphonate
Diethyl [(phenylthio)methyl]phosphonate
Diethyl phenylthiomethanephosphonate
[(Phenylthio)methyl]phosphonic acid diethyl ester
NSC 202497
Identifiers:
SMILES:
CCOP(=O)(CSc1ccccc1)OCC
InChI:
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Key Properties
Boiling Point
177-179 °C @ Press: 7 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 | 260.29 g/mol | CAS Common Chemistry |
| 260.295 g/mol | RDKit | |
| 260.063602034 g/mol | RDKit | |
| 262.181 g/mol | chempirical lib | |
| Boiling Point | 177-179 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(OCC)CSC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FBUXEPJJFVDUFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl P-[(phenylthio)methyl]phosphonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| 15 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| 6 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| 49.12 Ų | chempirical lib | |
| LogP | 4.002300000000003 | RDKit |
| 4.0023 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 68.02450000000005 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.6 | chempirical lib |
