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Chlorpyrifos-Methyl
CAS: 5598-13-0 | C7H7Cl3NO3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5598-13-0
Molecular Formula:
C7H7Cl3NO3PS
Molecular Mass:
322.54 g/mol
Names and Synonyms:
Chlorpyrifos-Methyl
Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester
Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester
OMS 1155
Dowco 214
O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate
Methyl Dursban
Chlorpyrifos-methyl
O-(3,5,6-Trichloro-2-pyridinyl) O,O-dimethyl phosphorothioate
M 3196
Reldan
Noltran
Methyl chlorpyrifos
Dursban methyl
O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) thiophosphate
ENT 27520
Dursban ME
Cyfen
Chlorpyriphos-methyl
Chlorpyrifos M
Reldan E
Identifiers:
SMILES:
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
Key Properties
Melting Point
45.5-46.5 °C
CAS Common Chemistry
Density
1.64 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 | 322.54 g/mol | CAS Common Chemistry |
| 322.53700000000003 g/mol | RDKit | |
| 320.894983754 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.64 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Canonical SMILES | S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5-46.5 °C | CAS Common Chemistry |
| Name | Chlorpyrifos-methyl | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.58 Ų | RDKit |
| LogP | 3.9379000000000017 | RDKit |
| Molar Refractivity | 68.19800000000002 | RDKit |
