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Molecule
Phenthoate
CAS: 2597-03-7 · C12H17O4PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2597-03-7
- Molecular Formula
- C12H17O4PS2
- Molecular Mass
- 320.37 g/mol
Identifiers
CAS Registry Number
2597-03-7
SMILES
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
InChI Key
XAMUDJHXFNRLCY-UHFFFAOYSA-N
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
Names and Synonyms
- Phenthoate Synonym
- Benzeneacetic acid, α-[(dimethoxyphosphinothioyl)thio]-, ethyl ester Synonym
- Acetic acid, mercaptophenyl-, ethyl ester, S-ester with O,O-dimethyl phosphorodithioate Synonym
- Acetic acid, mercaptophenyl-, ethyl ester, S-ester with O,O-dimethyl phosphorodithioate Synonym
- Acetic acid, mercaptophenyl-, ethyl ester O,O-dimethyl phosphorodithioate Synonym
- Phosphorodithioic acid, O,O-dimethyl ester, S-ester with ethyl mercaptophenylacetate Synonym
- Bayer 18,510 Synonym
- ENT 23438 Synonym
- Cidial Synonym
- Dimephenthoate Synonym
- O,O-Dimethyl S-α-ethoxycarbonylbenzyl phosphorodithioate Synonym
- Elsan Synonym
- S-α-Ethoxycarbonylbenzyl dimethyl phosphorothiolothionate Synonym
- Papthion Synonym
- Phenthoate Synonym
- Tsidial Synonym
- L 561 Synonym
- BAY 33051 Synonym
- S-[α-(ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate Synonym
- Montecatini L 561 Synonym
- Fenthoate Synonym
- Pap Synonym
- ENT 27386GC Synonym
- Phendal Synonym
- Cidemul Synonym
- Bayer 18510 Synonym
- Tagson Synonym
- Dhanusan 50 Synonym
- Shaluosong Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.37 g/mol | CAS Common Chemistry |
| 320.37199999999996 g/mol | RDKit | |
| 320.372 g/mol | RDKit | |
| 320.358 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.226 g/cm3 @ 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 |
| 44.76 Ų | RDKit | |
| LogP | 3.5413000000000023 | RDKit |
| 3.5413 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 81.71000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 320.030587654 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 320.37 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
