Back to Search
Molecule
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
Identifiers
CAS Registry Number
5598-13-0
SMILES
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
InChI Key
HRBKVYFZANMGRE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
Names and Synonyms
- Chlorpyrifos-Methyl Synonym
- Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester Synonym
- Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester Synonym
- OMS 1155 Synonym
- Dowco 214 Synonym
- O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate Synonym
- Methyl Dursban Synonym
- Chlorpyrifos-methyl Synonym
- O-(3,5,6-Trichloro-2-pyridinyl) O,O-dimethyl phosphorothioate Synonym
- M 3196 Synonym
- Reldan Synonym
- Noltran Synonym
- Methyl chlorpyrifos Synonym
- Dursban methyl Synonym
- O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) thiophosphate Synonym
- ENT 27520 Synonym
- Dursban ME Synonym
- Cyfen Synonym
- Chlorpyriphos-methyl Synonym
- Chlorpyrifos M Synonym
- Reldan E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.54 g/mol | CAS Common Chemistry |
| 322.53700000000003 g/mol | RDKit | |
| 322.537 g/mol | RDKit | |
| 322.521 g/mol | chempirical lib | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.64 g/cm3 @ 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 |
| 3.9379 | RDKit | |
| Molar Refractivity | 68.19800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 320.894983754 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 322.54 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
