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Molecule
Pyridaphenthion
CAS: 119-12-0 · C14H17N2O4PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-12-0
- Molecular Formula
- C14H17N2O4PS
- Molecular Mass
- 340.34 g/mol
Identifiers
CAS Registry Number
119-12-0
SMILES
CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1
InChI Key
CXJSOEPQXUCJSA-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
Names and Synonyms
- Pyridaphenthion Common Name
- Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester Synonym
- Phosphorothioic acid, O,O-diethyl ester, O-ester with 6-hydroxy-2-phenyl-3(2H)-pyridazinone Synonym
- 3(2H)-Pyridazinone, 6-hydroxy-2-phenyl-, O-ester with O,O-diethyl phosphorothioate Synonym
- ENT 23,968 Synonym
- American Cyanamid 12,503 Synonym
- O,O-Diethyl O-(2,3-dihydro-3-oxo-2-phenyl-6-pyridazinyl) phosphorothioate Synonym
- O,O-Diethyl phosphorothioate O-ester with 6-hydroxy-2-phenyl-3(2H)-pyridazinone Synonym
- O-(1,6)-Dihydro-6-oxo-1-phenylpyridazin-3-yl) O,O-diethyl phosphorothioate Synonym
- CL 12503 Synonym
- Pyridafenthion Synonym
- Pyridaphenthion Synonym
- Ofunack Synonym
- Oreste Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.34 g/mol | CAS Common Chemistry |
| 340.341 g/mol | RDKit | |
| 340.334 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC(=NN1C=2C=CC=CC2)OP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CXJSOEPQXUCJSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | Pyridaphenthion | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.580000000000005 Ų | RDKit |
| 62.58 Ų | RDKit | |
| LogP | 2.908800000000001 | RDKit |
| 2.9088 | RDKit | |
| Molar Refractivity | 87.99900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 340.06466465400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 340.34 g/mol. Edit any field — others recompute live.
