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Azinphos-Ethyl
CAS: 2642-71-9 | C12H16N3O3PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2642-71-9
Molecular Formula:
C12H16N3O3PS2
Molecular Mass:
345.39 g/mol
Names and Synonyms:
Azinphos-Ethyl
Phosphorodithioic acid, O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] ester
O,O-Diethyl S-(4-oxo-3H-1,2,3-benzotriazine-3-methyl) phosphorodithioate
O,O-Diethyl S-(4-oxobenzotriazino-3-methyl) phosphorodithioate
O,O-Diethyl S-[4-oxo-1,2,3-benzotriazin-3(4H)-ylmethyl] phosphorodithioate
O,O-Diethyl phosphorodithioate S-ester with 3-(mercaptomethyl)-1,2,3-benzotriazin-4-(3H)-one
S-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-ylmethyl) O,O-diethyl phosphorodithioate
Ethyl Guthion
Azinphos-ethyl
Gusathion A
Gusathion ethyl
Ethyl azinphos
S-(3,4-Dihydro-4-oxobenzo[d]-1,2,3-triazin-3-ylmethyl)diethyl phosphorothiolothionate
Guthion ethyl
Ethyl Gusathion
Gusathion H
Gusathion K
Cotnion-ethyl
Gusathion K forte
Azinphos A
Triazothion
Phosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one
1,2,3-Benzotriazine, phosphorodithioic acid deriv.
R 1513
Bayer 16259
Identifiers:
SMILES:
CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
InChI:
InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
Key Properties
Boiling Point
111 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
53 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 | 345.39 g/mol | CAS Common Chemistry |
| 345.3860000000001 g/mol | RDKit | |
| 345.03707000199995 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.284 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azinphos-ethyl | CAS Common Chemistry |
| Boiling Point | 111 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2N=NN1CSP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQVGAIADHNPSME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | Azinphos-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| LogP | 2.779700000000001 | RDKit |
| Molar Refractivity | 88.92600000000004 | RDKit |
