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Molecule
Pirimiphos Ethyl
CAS: 23505-41-1 · C13H24N3O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23505-41-1
- Molecular Formula
- C13H24N3O3PS
- Molecular Mass
- 333.39 g/mol
Identifiers
CAS Registry Number
23505-41-1
SMILES
CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1
InChI Key
TZBPRYIIJAJUOY-UHFFFAOYSA-N
InChI
InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
Names and Synonyms
- Pirimiphos Ethyl Common Name
- Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl ester Synonym
- R 42211 Synonym
- PP 211 Synonym
- O-(2-Diethylamino-4-methyl-6-pyrimidyl) O,O-diethyl phosphorothioate Synonym
- O,O-Diethyl O-(2-diethylamino-6-methyl-4-pyrimidinyl)phosphorothioate Synonym
- O-[2-(Diethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl phosphorothioate Synonym
- Primicid Synonym
- Pirimiphos ethyl Synonym
- 2-Diethylamino-6-methyl-pyrimidin-4-yl-diethylphosphorothionate Synonym
- Fernex Synonym
- SolGard Synonym
- Ethyl pirimiphos Synonym
- Pirimiphos A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.39 g/mol | CAS Common Chemistry |
| 333.3940000000001 g/mol | RDKit | |
| 333.394 g/mol | RDKit | |
| 333.387 g/mol | chempirical lib | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | S=P(OC1=NC(=NC(=C1)C)N(CC)CC)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZBPRYIIJAJUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15-18 °C | CAS Common Chemistry |
| Name | Pirimiphos ethyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.71 Ų | RDKit |
| LogP | 3.307520000000002 | RDKit |
| 3.3075 | RDKit | |
| 3.19 | chempirical lib | |
| Molar Refractivity | 88.49500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 333.127599258 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.
External Resources
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MW = 333.39 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
