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Molecule
Azamethiphos
CAS: 35575-96-3 · C9H10ClN2O5PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35575-96-3
- Molecular Formula
- C9H10ClN2O5PS
- Molecular Mass
- 324.68 g/mol
Identifiers
CAS Registry Number
35575-96-3
SMILES
COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21
InChI Key
VNKBTWQZTQIWDV-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
Names and Synonyms
- Azamethiphos Common Name
- Phosphorothioic acid, S-[(6-chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl ester Synonym
- Oxazolo[4,5-b]pyridine, phosphorothioic acid deriv. Synonym
- Azamethiphos Synonym
- Ciba-Geigy 18809 Synonym
- CGA 18809 Synonym
- Snip Synonym
- Azametiphos Synonym
- Salmosan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.68 g/mol | CAS Common Chemistry |
| 324.682 g/mol | RDKit | |
| 325.68 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azamethiphos | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(Cl)=CN=C2N1CSP(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNKBTWQZTQIWDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | Azamethiphos | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.56 Ų | RDKit |
| LogP | 2.7345000000000006 | RDKit |
| 2.7345 | RDKit | |
| Molar Refractivity | 72.49450000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 323.97365673 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 |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 324.68 g/mol. Edit any field — others recompute live.
