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Molecule
Epn (Insecticide)
CAS: 2104-64-5 · C14H14NO4PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2104-64-5
- Molecular Formula
- C14H14NO4PS
- Molecular Mass
- 323.31 g/mol
Identifiers
CAS Registry Number
2104-64-5
SMILES
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI Key
AIGRXSNSLVJMEA-UHFFFAOYSA-N
InChI
InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3
Names and Synonyms
- Epn (Insecticide) Synonym
- Phosphonothioic acid, P-phenyl-, O-ethyl O-(4-nitrophenyl) ester Synonym
- Phosphonothioic acid, phenyl-, O-ethyl O-(p-nitrophenyl) ester Synonym
- Phosphonothioic acid, phenyl-, O-ethyl O-(4-nitrophenyl) ester Synonym
- Phosphonothioic acid, phenyl-, ethyl p-nitrophenyl ester Synonym
- EPN 300 Synonym
- EPN Synonym
- O-Ethyl O-(4-nitrophenyl) benzenethionophosphonate Synonym
- O-Ethyl O-p-nitrophenyl benzenethiophosphonate Synonym
- O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate Synonym
- O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate Synonym
- Santox Synonym
- NSC 404840 Synonym
- NSC 8943 Synonym
- O-ETHYL O-(P-NITROPHENYL) PHENYLPHOSPHONOTHIOATE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.31 g/mol | CAS Common Chemistry |
| 323.31000000000006 g/mol | RDKit | |
| 323.303 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.270 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/EPN_(insecticide) | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=S)(OCC)C=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIGRXSNSLVJMEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.599999999999994 Ų | RDKit |
| 61.6 Ų | RDKit | |
| LogP | 3.645100000000002 | RDKit |
| 3.6451 | RDKit | |
| Molar Refractivity | 85.71140000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 323.038115558 g/mol | RDKit |
| Boiling Point | 215 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 323.31 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
