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Bromophos-Ethyl
CAS: 4824-78-6 | C10H12BrCl2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4824-78-6
Molecular Formula:
C10H12BrCl2O3PS
Molecular Mass:
394.05 g/mol
Names and Synonyms:
Bromophos-Ethyl
Phosphorothioic acid, O-(4-bromo-2,5-dichlorophenyl) O,O-diethyl ester
O-(4-Bromo-2,5-dichlorophenyl) O,O-diethyl phosphorothioate
Bromophos-ethyl
Ethyl bromophos
OMS 659
O,O-Diethyl O-(2,5-dichloro-4-bromophenyl) thiophosphate
Nexagan G
Filariol 60
Filariol
Nexagan
Bromophos A
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl
InChI:
InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
122-133 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Density
1.52-1.55 g/cm3 @ Temp: 20 °C
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 | 394.05 g/mol | CAS Common Chemistry |
| 394.054 g/mol | RDKit | |
| 391.880519334 g/mol | RDKit | |
| Boiling Point | 122-133 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OC=1C=C(Cl)C(Br)=CC1Cl)(OCC)OCC | CAS Common Chemistry |
| Density | 1.52-1.55 g/cm3 @ Temp: 20 °C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWGUFOITWDSNQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromophos-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 5.4322000000000035 | RDKit |
| Molar Refractivity | 82.32700000000003 | RDKit |
