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Edifenphos
CAS: 17109-49-8 | C14H15O2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17109-49-8
Molecular Formula:
C14H15O2PS2
Molecular Mass:
310.38 g/mol
Names and Synonyms:
Edifenphos
Phosphorodithioic acid, O-ethyl S,S-diphenyl ester
Hinosan
EDDP
O-Ethyl S,S-diphenyl phosphorodithioate
S,S-Diphenyl O-ethyl phosphorodithioate
Ethyl S,S-diphenyl phosphorodithioate
Bayer 78418
O-Ethyl S,S-diphenyl dithiophosphate
Edifenphos
Ediphenphos
BAY 78418
Edifenphpos
EDDP (pesticide)
Identifiers:
SMILES:
CCOP(=O)(Sc1ccccc1)Sc1ccccc1
InChI:
InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3
Key Properties
Boiling Point
154 °C @ Press: 8 x 10-3 Torr
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 310.38 g/mol | CAS Common Chemistry |
| 310.38000000000005 g/mol | RDKit | |
| 310.02510835000004 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.251 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Edifenphos | CAS Common Chemistry |
| Boiling Point | 154 °C @ Press: 8 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC)(SC=1C=CC=CC1)SC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWZOLILCOUMRDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | Edifenphos | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.715600000000004 | RDKit |
| Molar Refractivity | 83.83050000000004 | RDKit |
