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Molecule
Pyridate
CAS: 55512-33-9 · C19H23ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55512-33-9
- Molecular Formula
- C19H23ClN2O2S
- Molecular Mass
- 378.93 g/mol
Identifiers
CAS Registry Number
55512-33-9
SMILES
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1
InChI Key
JTZCTMAVMHRNTR-UHFFFAOYSA-N
InChI
InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
Names and Synonyms
- Pyridate Common Name
- Carbonothioic acid, O-(6-chloro-3-phenyl-4-pyridazinyl) S-octyl ester Synonym
- CL 11344 Synonym
- Fenpyrate Synonym
- Lentagran Synonym
- Pyridate Synonym
- Pl 3419 Synonym
- O-(3-Phenyl-6-chloropyridazin-4-yl) octylthiocarbonate Synonym
- Tough Synonym
- Lentagran WP Synonym
- Pyridate 600EC Synonym
- Dacaote Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.93 g/mol | CAS Common Chemistry |
| 378.92500000000007 g/mol | RDKit | |
| 378.925 g/mol | RDKit | |
| 378.915 g/mol | chempirical lib | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=C(Cl)N=NC1C2=CC=CC=C2)SCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTZCTMAVMHRNTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | Pyridate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.08 Ų | RDKit |
| LogP | 6.389500000000006 | RDKit |
| 6.3895 | RDKit | |
| Molar Refractivity | 104.33600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 378.11687665600004 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 = 378.93 g/mol. Edit any field — others recompute live.
