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Dalf
CAS: 298-00-0 | C8H10NO5PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-00-0
Molecular Formula:
C8H10NO5PS
Molecular Weight:
263.21099999999996 g/mol
Names and Synonyms:
Dalf
Parathion Methyl
Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester
Phosphorothioic acid, O,O-dimethyl O-(p-nitrophenyl) ester
8056HC
O,O-Dimethyl O-(p-nitrophenyl) phosphorothioate
O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate
Dimethyl 4-nitrophenyl phosphorothioate
O,O-Dimethyl O-(p-nitrophenyl) thiophosphate
Dimethyl p-nitrophenyl thiophosphate
O,O-Dimethyl O-(4-nitrophenyl) thiophosphate
Metacide
Metaphos
Methyl E 605
Methyl parathion
Nitrox 80
Nitrox
M-Parathion
Wofatox
Azofos
BAY 11405
Parathion-methyl
Thiophenit
Vofatox
Azophos
Dimethyl parathion
Methylthiophos
Metron
Metron (pesticide)
Dimethyl p-nitrophenyl phosphorothionate
Folidol M
Folidol M 40
Parathion methyl homolog
Sinafid M 48
Meptox
Penncap M
Demethylfenitrothion
Metafos
Metafos (pesticide)
Penncap MLS
Oleovofotox
Quinophos
Metacide (insecticide)
Paratuf
Parataf
Yphos
ME 605
Probel MP 2
ME 1605
Me 605SP
Folidol 600
Methyl 1605
Folidol M 50
Metacid 50
Metacid
Morphos
Methyl Bladan
Bravik
Bravik 600CE
Mentox 600CE
Methyl 4E
Parathion M
Folisuper 600BR
Methion 48EC
Azophos (pesticide)
Identifiers:
SMILES:
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 263.21099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 263.00173005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 16 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 | 2.4909 | RDKit |
| molecular_mass | 263.21 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Parathion_methyl None | Legacy Database |
| cas-boiling-point | 154 °C @ Press: 1.02 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=CC=C(OP(=S)(OC)OC)C=C1 None | Legacy Database |
| cas-density | 1.358 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RLBIQVVOMOPOHC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 35-36 °C None | Legacy Database |
| cas-name | Parathion-methyl None | Legacy Database |
| wikipedia-name | Parathion methyl None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 62.027400000000014 | RDKit |
