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Quinalphos
CAS: 13593-03-8 | C12H15N2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13593-03-8
Molecular Formula:
C12H15N2O3PS
Molecular Mass:
298.30 g/mol
Names and Synonyms:
Quinalphos
Phosphorothioic acid, O,O-diethyl O-2-quinoxalinyl ester
Bayrusil
O,O-Diethyl O-(quinoxalin-2-yl) thiophosphate
O,O-Diethyl O-(2-quinoxalyl) phosphorothionate
O,O-Diethyl-O-quinoxal-2-yl thionophosphate
SAN 6538
Sandoz 6538
Diethyl 2-quinoxalyl phosphorothionate
Bayer 77049
Quinalphos
BAY 77049
Diethchinalphion
SAN 6626
Sandoz 6626
Ekalux
Quinaltaf
O,O-Diethyl O-2-quinoxalinyl phosphorothioate
Ekalux G5
Diethquinalphion
Quinalfos
Oleoekalux
O,O-Diethyl-O-(2-quinoxalyl)thiophosphate
Kinalux
Ekalux 25EC
Chinalphos
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1cnc2ccccc2n1
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
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Melting Point
31.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.30400000000003 g/mol | RDKit | |
| 298.05409997000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinalphos | CAS Common Chemistry |
| Boiling Point | 142 °C | 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 |
| Molar Refractivity | 77.70300000000003 | RDKit |
