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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
Names and Synonyms:
Bromophos
Phosphorothioic acid, O-(4-bromo-2,5-dichlorophenyl) O,O-dimethyl ester
Cela S 1942
S 1942
O-(4-Bromo-2,5-dichlorophenyl) O,O-dimethyl phosphorothioate
4-Bromo-2,5-dichlorophenyl dimethyl phosphorothionate
Bromophos
O,O-Dimethyl O-(4-bromo-2,5-dichlorophenyl) phosphorothioate
O,O-Dimethyl-O-(2,5-dichloro-4-bromophenyl)phosphorothioate
O,O-Dimethyl O-(2,5-dichloro-4-bromophenyl) thiophosphate
EL 400
Nexion
Nexion 40
Bromofos
OMS 658
Nexion LC 40
Drillzid
Bromovur
Bromophos-methyl
Nexion 5G
Metabrom
Sovinexion
Omexan
Nexion 40EC
Nexion 25WP
O,O-Dimethyl O-(4-bromo-2,5-dichlorophenyl) phosphorothionate
NSC 527602
Identifiers:
SMILES:
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
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
Key Properties
Boiling Point
140-142 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
53-54 °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 | 366.00 g/mol | CAS Common Chemistry |
| 366.0 g/mol | RDKit | |
| 363.849219206 g/mol | RDKit | |
| Boiling Point | 140-142 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 73.09300000000002 | RDKit |
