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Molecule
Profenofos
CAS: 41198-08-7 · C11H15BrClO3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41198-08-7
- Molecular Formula
- C11H15BrClO3PS
- Molecular Mass
- 373.64 g/mol
Identifiers
CAS Registry Number
41198-08-7
SMILES
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
InChI Key
QYMMJNLHFKGANY-UHFFFAOYSA-N
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
Names and Synonyms
- Profenofos Common Name
- Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester Synonym
- O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate Synonym
- CGA 15324 Synonym
- Profenofos Synonym
- Curacron Synonym
- O-Ethyl-S-n-propyl-O-(2-chloro-4-bromophenyl)thiophosphate Synonym
- Polycron Synonym
- Selecron Synonym
- O-Ethyl S-propyl O-(2-chloro-4-bromophenyl)thiophosphate Synonym
- Tambo Synonym
- Profenophos Synonym
- Carina Synonym
- Calofos Synonym
- Prowess Synonym
- Ictacron Synonym
- Sylian Synonym
- Teleton Synonym
- Cord (insecticide) Synonym
- Cord Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.64 g/mol | CAS Common Chemistry |
| 373.63599999999997 g/mol | RDKit | |
| 373.636 g/mol | RDKit | |
| 373.626 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.455 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Profenofos | 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 |
| 5.7691 | RDKit | |
| Molar Refractivity | 81.76150000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 371.93514175 g/mol | RDKit |
| Boiling Point | 100 °C @ 0.0135 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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
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MW = 373.64 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
