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Parathion
CAS: 56-38-2 | C10H14NO5PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-38-2
Molecular Formula:
C10H14NO5PS
Molecular Weight:
291.265 g/mol
Names and Synonyms:
Parathion
Phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester
Phosphorothioic acid, O,O-diethyl O-(p-nitrophenyl) ester
E 605
ENT 15108
AAT
AATP
Alkron
American Cyanamid 3422
Aphamite
Bayer E-605
Bladan F
O,O-Diethyl O-(p-nitrophenyl) phosphorothioate
O,O-Diethyl O-(4-nitrophenyl) phosphorothioate
Diethyl 4-nitrophenyl phosphorothioate
Diethyl p-nitrophenyl thionophosphate
O,O-Diethyl O-p-nitrophenyl thiophosphate
DNTP
Ekatox
Ethyl parathion
Etilon
Niran
Nitrostigmine
Oleoparathion
Paraphos
Parathion
RB
Thiophos 3422
Thiophos
Folidol
Lirothion
Nourithion
Paramar 50
Rhodiatox
Oleofos 20
Parathion-ethyl
Diethyl p-nitrophenyl phosphorothionate
Diethyl parathion
Folidol oil
NIUIF 100
E 605F
Folidol E
Folidol E-605
Fosferno
Rhodiasol
Alleron
Oleoparathene
Pacol
Aralo
Gearphos
Vitrex
Super Rodiatox
Fostox
Penncap E
Selephos
Parathene
Thiomex
Ecatox 20
Ekatox 20
E 605FT20
BAY 1605
NSC 8933
Galpar
Parathion A
Phospherno
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
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 | 291.27 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Parathion None | Legacy Database |
| cas-boiling-point | 375 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(OP(=S)(OCC)OCC)C=C1 None | Legacy Database |
| cas-density | 1.26 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 6.1 °C None | Legacy Database |
| cas-name | Parathion None | Legacy Database |
| wikipedia-name | Parathion None | Legacy Database |
| LogP | 3.2711000000000023 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 291.265 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 291.033030178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 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 | 71.26140000000002 | RDKit |
