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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.

External Resources

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

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