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Molecule
Azinphos-Ethyl
CAS: 2642-71-9 · C12H16N3O3PS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2642-71-9
- Molecular Formula
- C12H16N3O3PS2
- Molecular Mass
- 345.39 g/mol
Identifiers
CAS Registry Number
2642-71-9
SMILES
CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
InChI Key
RQVGAIADHNPSME-UHFFFAOYSA-N
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
Names and Synonyms
- Azinphos-Ethyl Synonym
- Phosphorodithioic acid, O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] ester Synonym
- O,O-Diethyl S-(4-oxo-3H-1,2,3-benzotriazine-3-methyl) phosphorodithioate Synonym
- O,O-Diethyl S-(4-oxobenzotriazino-3-methyl) phosphorodithioate Synonym
- O,O-Diethyl S-[4-oxo-1,2,3-benzotriazin-3(4H)-ylmethyl] phosphorodithioate Synonym
- O,O-Diethyl phosphorodithioate S-ester with 3-(mercaptomethyl)-1,2,3-benzotriazin-4-(3H)-one Synonym
- S-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-ylmethyl) O,O-diethyl phosphorodithioate Synonym
- Ethyl Guthion Synonym
- Azinphos-ethyl Synonym
- Gusathion A Synonym
- Gusathion ethyl Synonym
- Ethyl azinphos Synonym
- S-(3,4-Dihydro-4-oxobenzo[d]-1,2,3-triazin-3-ylmethyl)diethyl phosphorothiolothionate Synonym
- Guthion ethyl Synonym
- Ethyl Gusathion Synonym
- Gusathion H Synonym
- Gusathion K Synonym
- Cotnion-ethyl Synonym
- Gusathion K forte Synonym
- Azinphos A Synonym
- Triazothion Synonym
- Phosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one Synonym
- 1,2,3-Benzotriazine, phosphorodithioic acid deriv. Synonym
- R 1513 Synonym
- Bayer 16259 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.39 g/mol | CAS Common Chemistry |
| 345.3860000000001 g/mol | RDKit | |
| 345.386 g/mol | RDKit | |
| 345.372 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.284 g/cm3 @ 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
| 66.24 Ų | RDKit | |
| LogP | 2.779700000000001 | RDKit |
| 2.7797 | RDKit | |
| Molar Refractivity | 88.92600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 345.03707000199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 345.39 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
