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Profenofos
CAS: 41198-08-7 | C11H15BrClO3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41198-08-7
Molecular Formula:
C11H15BrClO3PS
Molecular Mass:
373.64 g/mol
Names and Synonyms:
Profenofos
Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester
O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate
CGA 15324
Profenofos
Curacron
O-Ethyl-S-n-propyl-O-(2-chloro-4-bromophenyl)thiophosphate
Polycron
Selecron
O-Ethyl S-propyl O-(2-chloro-4-bromophenyl)thiophosphate
Tambo
Profenophos
Carina
Calofos
Prowess
Ictacron
Sylian
Teleton
Cord (insecticide)
Cord
Identifiers:
SMILES:
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
InChI:
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
Key Properties
Boiling Point
100 °C @ Press: 0.0135 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.46 g/cm³
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 | 373.64 g/mol | CAS Common Chemistry |
| 373.63599999999997 g/mol | RDKit | |
| 371.93514175 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.455 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Profenofos | CAS Common Chemistry |
| Boiling Point | 100 °C @ Press: 0.0135 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OC1=CC=C(Br)C=C1Cl)(OCC)SCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QYMMJNLHFKGANY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Profenofos | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 5.7691000000000034 | RDKit |
| Molar Refractivity | 81.76150000000004 | RDKit |
