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Molecule
Pyridaben
CAS: 96489-71-3 · C19H25ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96489-71-3
- Molecular Formula
- C19H25ClN2OS
- Molecular Mass
- 364.94 g/mol
Identifiers
CAS Registry Number
96489-71-3
SMILES
CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChI Key
DWFZBUWUXWZWKD-UHFFFAOYSA-N
InChI
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
Names and Synonyms
- Pyridaben Common Name
- 3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]- Synonym
- 4-Chloro-2-(1,1-dimethylethyl)-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-3(2H)-pyridazinone Synonym
- NCI 129 Synonym
- NC 129 Synonym
- Pyridaben Synonym
- Sanmite Synonym
- Nexter Synonym
- Damanlin Synonym
- BAS 300 Synonym
- 2-tert-Butyl-5-(4-tert-butylbenzylthio)-4-chloropyridazin-3(2H)-one Synonym
- Pyramite Synonym
- GWN 1715 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.94 g/mol | CAS Common Chemistry |
| 364.9420000000001 g/mol | RDKit | |
| 364.942 g/mol | RDKit | |
| 366.825 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.2 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWFZBUWUXWZWKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | Pyridaben | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.89 Ų | RDKit |
| LogP | 5.241500000000005 | RDKit |
| 5.2415 | RDKit | |
| 4.79 | chempirical lib | |
| Molar Refractivity | 103.20600000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 364.1376121 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.
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MW = 364.94 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
