Back to Search
Molecule
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
Identifiers
CAS Registry Number
4824-78-6
SMILES
CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl
InChI Key
KWGUFOITWDSNQY-UHFFFAOYSA-N
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
Names and Synonyms
- Bromophos-Ethyl Synonym
- Phosphorothioic acid, O-(4-bromo-2,5-dichlorophenyl) O,O-diethyl ester Synonym
- O-(4-Bromo-2,5-dichlorophenyl) O,O-diethyl phosphorothioate Synonym
- Bromophos-ethyl Synonym
- Ethyl bromophos Synonym
- OMS 659 Synonym
- O,O-Diethyl O-(2,5-dichloro-4-bromophenyl) thiophosphate Synonym
- Nexagan G Synonym
- Filariol 60 Synonym
- Filariol Synonym
- Nexagan Synonym
- Bromophos A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.05 g/mol | CAS Common Chemistry |
| 394.054 g/mol | RDKit | |
| 394.041 g/mol | chempirical lib | |
| 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 |
| 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 |
| 5.4322 | RDKit | |
| Molar Refractivity | 82.32700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 391.880519334 g/mol | RDKit |
| Density | 1.52-1.55 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
Convert
Quick conversion
MW = 394.05 g/mol. Edit any field — others recompute live.
