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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
Synonym
Fenitrothion
Synonym
Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-nitrophenyl) ester
Synonym
Phosphorothioic acid, O,O-dimethyl O-(4-nitro-m-tolyl) ester
Synonym
OMS 43
Synonym
S 112A
Synonym
S 5660
Synonym
8057HC
Synonym
ENT 25,715
Synonym
Bayer 41831
Synonym
CP 47114
Synonym
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
Synonym
O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate
Synonym
Fenitrothion
Synonym
Metathion
Synonym
Metathione
Synonym
Metathionine E 50
Synonym
Nitrophos
Synonym
BAY 41831
Synonym
CL 47300
Synonym
Folithion
Synonym
Metathion E 50
Synonym
Monsanto CP 47114
Synonym
Sumithion
Synonym
EI 47300
Synonym
Accothion
Synonym
Phenitrothion
Synonym
Folithion EC 50
Synonym
Metation E 50
Synonym
Agrothion
Synonym
Ovadofos
Synonym
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate
Synonym
O,O-Dimethyl O-(4-nitro-3-methylphenyl)thiophosphate
Synonym
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
Synonym
O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate
Synonym
MEP
Synonym
O,O-Dimethyl O-4-nitro-m-tolyl thiophosphate
Synonym
Bayer S 5660
Synonym
Verthion
Synonym
Agriya 1050
Synonym
Oleosumifene
Synonym
Metation
Synonym
Agria 1050
Synonym
O,O-DiMe O-(3-methyl-4-nitrophenyl) thiophosphate
Synonym
Nuvanol
Synonym
MEP (pesticide)
Synonym
Arbogal
Synonym
Methylnitrophos
Synonym
Mglawik F
Synonym
Owadofos
Synonym
Fenition
Synonym
Oleometathion
Synonym
Methadion
Synonym
Insectigas F
Synonym
Sumithion 20F
Synonym
Sumifene
Synonym
Owadophos
Synonym
Super Sumithion
Synonym
Sumithion 20MC
Synonym
Sumi oil
Synonym
Sumithion 50EC
Synonym
Tionfos 50 LE
Synonym
Sumigran
Synonym
Sumithion Super 1000EC
Synonym
Sumithion Super
Synonym
Paluthion
Synonym
ShaMingSong
Synonym
Smichion 10FL
Synonym
Sumithion 10FL
Synonym
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.7993200000000007 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 66.76440000000001 | RDKit |