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Fenitrothion
CAS: 122-14-5 | C9H12NO5PS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-14-5
Molecular Formula:
C9H12NO5PS
Molecular Mass:
277.24 g/mol
Names and Synonyms:
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
Dimethyl 4-nitro-m-tolyl phosphorothionate
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
Key Properties
Boiling Point
118 °C @ Press: 0.05 Torr
CAS Common Chemistry
Melting Point
3.4 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 277.24 g/mol | CAS Common Chemistry |
| 277.238 g/mol | RDKit | |
| 277.017380114 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3227 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fenitrothion | CAS Common Chemistry |
| Boiling Point | 118 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OP(=S)(OC)OC)C=C1C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.4 °C | CAS Common Chemistry |
| Name | Fenitrothion | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.83 Ų | RDKit |
| LogP | 2.7993200000000007 | RDKit |
| Molar Refractivity | 66.76440000000001 | RDKit |
