Back to Search
Molecule
Bromophos
CAS: 2104-96-3 · C8H8BrCl2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2104-96-3
- Molecular Formula
- C8H8BrCl2O3PS
- Molecular Mass
- 366.00 g/mol
Identifiers
CAS Registry Number
2104-96-3
SMILES
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
InChI Key
NYQDCVLCJXRDSK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
Names and Synonyms
- Bromophos Synonym
- Phosphorothioic acid, O-(4-bromo-2,5-dichlorophenyl) O,O-dimethyl ester Synonym
- Cela S 1942 Synonym
- S 1942 Synonym
- O-(4-Bromo-2,5-dichlorophenyl) O,O-dimethyl phosphorothioate Synonym
- 4-Bromo-2,5-dichlorophenyl dimethyl phosphorothionate Synonym
- Bromophos Synonym
- O,O-Dimethyl O-(4-bromo-2,5-dichlorophenyl) phosphorothioate Synonym
- O,O-Dimethyl-O-(2,5-dichloro-4-bromophenyl)phosphorothioate Synonym
- O,O-Dimethyl O-(2,5-dichloro-4-bromophenyl) thiophosphate Synonym
- EL 400 Synonym
- Nexion Synonym
- Nexion 40 Synonym
- Bromofos Synonym
- OMS 658 Synonym
- Nexion LC 40 Synonym
- Drillzid Synonym
- Bromovur Synonym
- Bromophos-methyl Synonym
- Nexion 5G Synonym
- Metabrom Synonym
- Sovinexion Synonym
- Omexan Synonym
- Nexion 40EC Synonym
- Nexion 25WP Synonym
- O,O-Dimethyl O-(4-bromo-2,5-dichlorophenyl) phosphorothionate Synonym
- NSC 527602 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.00 g/mol | CAS Common Chemistry |
| 366.0 g/mol | RDKit | |
| 365.987 g/mol | chempirical lib | |
| Canonical SMILES | S=P(OC=1C=C(Cl)C(Br)=CC1Cl)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYQDCVLCJXRDSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | Bromophos | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 4.652000000000002 | RDKit |
| 4.652 | RDKit | |
| Molar Refractivity | 73.09300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 363.849219206 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 0.01 Torr | 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 = 366.00 g/mol. Edit any field — others recompute live.
