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Molecule
Dialifor
CAS: 10311-84-9 · C14H17ClNO4PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10311-84-9
- Molecular Formula
- C14H17ClNO4PS2
- Molecular Mass
- 393.85 g/mol
Identifiers
CAS Registry Number
10311-84-9
SMILES
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
InChI Key
MUMQYXACQUZOFP-UHFFFAOYSA-N
InChI
InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
Names and Synonyms
- Dialifor Synonym
- Phosphorodithioic acid, S-[2-chloro-1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl] O,O-diethyl ester Synonym
- Phosphorodithioic acid, O,O-diethyl ester, S-ester with N-(2-chloro-1-mercaptoethyl)phthalimide Synonym
- Phthalimide, N-(2-chloro-1-mercaptoethyl)-, S-ester with O,O-diethyl phosphorodithioate Synonym
- Hercules 14503 Synonym
- S-(2-Chloro-1-phthalimidoethyl) O,O-diethyl phosphorodithioate Synonym
- O,O-Diethyl S-(2-chloro-1-phthalimidoethyl) phosphorodithioate Synonym
- Torak Synonym
- Dialifor Synonym
- Dialiphor Synonym
- Dialifos Synonym
- Dialiphos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.85 g/mol | CAS Common Chemistry |
| 393.85400000000016 g/mol | RDKit | |
| 393.854 g/mol | RDKit | |
| 393.837 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dialifor | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1C(SP(=S)(OCC)OCC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MUMQYXACQUZOFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | Dialifos | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 3.878200000000003 | RDKit |
| 3.8782 | RDKit | |
| 4.21 | chempirical lib | |
| Molar Refractivity | 96.57800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 393.00251433399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 393.85 g/mol. Edit any field — others recompute live.
