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Phenthoate
CAS: 2597-03-7 | C12H17O4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2597-03-7
Molecular Formula:
C12H17O4PS2
Molecular Mass:
320.37 g/mol
Names and Synonyms:
Phenthoate
Benzeneacetic acid, α-[(dimethoxyphosphinothioyl)thio]-, ethyl ester
Acetic acid, mercaptophenyl-, ethyl ester, S-ester with O,O-dimethyl phosphorodithioate
Acetic acid, mercaptophenyl-, ethyl ester, S-ester with O,O-dimethyl phosphorodithioate
Acetic acid, mercaptophenyl-, ethyl ester O,O-dimethyl phosphorodithioate
Phosphorodithioic acid, O,O-dimethyl ester, S-ester with ethyl mercaptophenylacetate
Bayer 18,510
ENT 23438
Cidial
Dimephenthoate
O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioate
Elsan
S-α-Ethoxycarbonylbenzyl dimethyl phosphorothiolothionate
Papthion
Phenthoate
Tsidial
L 561
BAY 33051
S-[α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate
Montecatini L 561
Fenthoate
Pap
ENT 27386GC
Phendal
Cidemul
Bayer 18510
Tagson
Dhanusan 50
Shaluosong
Identifiers:
SMILES:
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
InChI:
InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
Key Properties
Boiling Point
70-80 °C @ Press: 5 x 10-5-2 Torr
CAS Common Chemistry
Melting Point
17-18 °C
CAS Common Chemistry
Density
1.23 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 | 320.37 g/mol | CAS Common Chemistry |
| 320.37199999999996 g/mol | RDKit | |
| 320.030587654 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.226 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenthoate | CAS Common Chemistry |
| Boiling Point | 70-80 °C @ Press: 5 x 10-5-2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(SP(=S)(OC)OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAMUDJHXFNRLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17-18 °C | CAS Common Chemistry |
| Name | Phenthoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 3.5413000000000023 | RDKit |
| Molar Refractivity | 81.71000000000005 | RDKit |
