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Molecule
Pyraclofos
CAS: 77458-01-6 · C14H18ClN2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77458-01-6
- Molecular Formula
- C14H18ClN2O3PS
- Molecular Mass
- 360.80 g/mol
Identifiers
CAS Registry Number
77458-01-6
SMILES
CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1
InChI Key
QHGVXILFMXYDRS-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
Names and Synonyms
- Pyraclofos Synonym
- Phosphorothioic acid, O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl ester Synonym
- TIA 230 Synonym
- Pyraclofos Synonym
- Boltage Synonym
- Voltage Synonym
- Voltage 50EC Synonym
- Voltage (pesticide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.80 g/mol | CAS Common Chemistry |
| 360.803 g/mol | RDKit | |
| 361.801 g/mol | chempirical lib | |
| Canonical SMILES | O=P(OC=1C=NN(C1)C2=CC=C(Cl)C=C2)(OCC)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHGVXILFMXYDRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyraclofos | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.35 Ų | RDKit |
| LogP | 5.192300000000004 | RDKit |
| 5.1923 | RDKit | |
| Molar Refractivity | 91.18350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| Exact Mass | 360.04642774599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 360.80 g/mol. Edit any field — others recompute live.
