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Thionazin
CAS: 297-97-2 | C8H13N2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
297-97-2
Molecular Formula:
C8H13N2O3PS
Molecular Mass:
248.24 g/mol
Names and Synonyms:
Thionazin
Phosphorothioic acid, O,O-diethyl O-2-pyrazinyl ester
Phosphorothioic acid, O,O-diethyl O-pyrazinyl ester
Ethyl pyrazinyl phosphorothioate
AC 18133
ACC 18133
CL 18133
EN 18133
ENT 25,580
American Cyanamid 18133
Cynem
Experimental nematocide 18,133
Nemafos
Nematocide GR
Thionazin
Zinophos
O,O-Diethyl O-2-pyrazinyl phosphorothioate
Thionazine
Zynophos
Nemafos 10 G
Nemaphos
Cynophos
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1cnccn1
InChI:
InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3
Key Properties
Boiling Point
80 °C
CAS Common Chemistry
Melting Point
-1.7 °C
CAS Common Chemistry
Density
1.204-1.210 g/cm3 @ Temp: 25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.24 g/mol | CAS Common Chemistry |
| 248.244 g/mol | RDKit | |
| 248.03844990599998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thionazin | CAS Common Chemistry |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=NC=CN=C1)(OCC)OCC | CAS Common Chemistry |
| Density | 1.204-1.210 g/cm3 @ Temp: 25 °C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRVDMKJLOCGUBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.7 °C | CAS Common Chemistry |
| Name | Thionazin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.47 Ų | RDKit |
| LogP | 2.1529 | RDKit |
| Molar Refractivity | 60.197000000000024 | RDKit |
