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Dimethyl 4-nitro-m-tolyl phosphorothionate
CAS: 122-14-5 | C9H12NO5PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-14-5
Molecular Formula:
C9H12NO5PS
Molecular Weight:
277.238 g/mol
Names and Synonyms:
Dimethyl 4-nitro-m-tolyl phosphorothionate
Fenitrothion
Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-nitrophenyl) ester
Phosphorothioic acid, O,O-dimethyl O-(4-nitro-m-tolyl) ester
OMS 43
S 112A
S 5660
8057HC
ENT 25,715
Bayer 41831
CP 47114
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate
Fenitrothion
Metathion
Metathione
Metathionine E 50
Nitrophos
BAY 41831
CL 47300
Folithion
Metathion E 50
Monsanto CP 47114
Sumithion
EI 47300
Accothion
Phenitrothion
Folithion EC 50
Metation E 50
Agrothion
Ovadofos
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate
O,O-Dimethyl O-(4-nitro-3-methylphenyl)thiophosphate
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
MEP
O,O-Dimethyl O-4-nitro-m-tolyl thiophosphate
Bayer S 5660
Verthion
Agriya 1050
Oleosumifene
Metation
Agria 1050
O,O-DiMe O-(3-methyl-4-nitrophenyl) thiophosphate
Nuvanol
MEP (pesticide)
Arbogal
Methylnitrophos
Mglawik F
Owadofos
Fenition
Oleometathion
Methadion
Insectigas F
Sumithion 20F
Sumifene
Owadophos
Super Sumithion
Sumithion 20MC
Sumi oil
Sumithion 50EC
Tionfos 50 LE
Sumigran
Sumithion Super 1000EC
Sumithion Super
Paluthion
ShaMingSong
Smichion 10FL
Sumithion 10FL
Identifiers:
SMILES:
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChI:
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 277.24 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Fenitrothion None | Legacy Database |
| cas-boiling-point | 118 °C @ Press: 0.05 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(OP(=S)(OC)OC)C=C1C None | Legacy Database |
| cas-density | 1.3227 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 3.4 °C None | Legacy Database |
| cas-name | Fenitrothion None | Legacy Database |
| wikipedia-name | Fenitrothion None | Legacy Database |
| LogP | 2.7993200000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 277.238 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 277.017380114 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 70.83 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 66.76440000000001 | RDKit |
