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Molecule
Quinalphos
CAS: 13593-03-8 · C12H15N2O3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13593-03-8
- Molecular Formula
- C12H15N2O3PS
- Molecular Mass
- 298.30 g/mol
Identifiers
CAS Registry Number
13593-03-8
SMILES
CCOP(=S)(OCC)Oc1cnc2ccccc2n1
InChI Key
JYQUHIFYBATCCY-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
Names and Synonyms
- Quinalphos Common Name
- Phosphorothioic acid, O,O-diethyl O-2-quinoxalinyl ester Synonym
- Bayrusil Synonym
- O,O-Diethyl O-(quinoxalin-2-yl) thiophosphate Synonym
- O,O-Diethyl O-(2-quinoxalyl) phosphorothionate Synonym
- O,O-Diethyl-O-quinoxal-2-yl thionophosphate Synonym
- SAN 6538 Synonym
- Sandoz 6538 Synonym
- Diethyl 2-quinoxalyl phosphorothionate Synonym
- Bayer 77049 Synonym
- Quinalphos Synonym
- BAY 77049 Synonym
- Diethchinalphion Synonym
- SAN 6626 Synonym
- Sandoz 6626 Synonym
- Ekalux Synonym
- Quinaltaf Synonym
- O,O-Diethyl O-2-quinoxalinyl phosphorothioate Synonym
- Ekalux G5 Synonym
- Diethquinalphion Synonym
- Quinalfos Synonym
- Oleoekalux Synonym
- O,O-Diethyl-O-(2-quinoxalyl)thiophosphate Synonym
- Kinalux Synonym
- Ekalux 25EC Synonym
- Chinalphos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 142 °C | CAS Common Chemistry |
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.30400000000003 g/mol | RDKit | |
| 298.304 g/mol | RDKit | |
| 298.297 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinalphos | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=NC2=CC=CC=C2N=C1)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYQUHIFYBATCCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Quinalphos | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.47 Ų | RDKit |
| LogP | 3.3061000000000016 | RDKit |
| 3.3061 | RDKit | |
| Molar Refractivity | 77.70300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 298.05409997000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 298.30 g/mol. Edit any field — others recompute live.
