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Molecule
Chlorfenapyr
CAS: 122453-73-0 · C15H11BrClF3N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122453-73-0
- Molecular Formula
- C15H11BrClF3N2O
- Molecular Mass
- 407.62 g/mol
Identifiers
CAS Registry Number
122453-73-0
SMILES
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChI Key
CWFOCCVIPCEQCK-UHFFFAOYSA-N
InChI
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
Names and Synonyms
- Chlorfenapyr Synonym
- 1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)- Synonym
- 4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile Synonym
- AC 303630 Synonym
- CL 303630 Synonym
- Pirate Synonym
- 4-Bromo-2-(p-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile Synonym
- Chlorfenapyr Synonym
- Pirate 3F Synonym
- Kotetsu Synonym
- Pylon Synonym
- Rampage Synonym
- Citrex (acaricide) Synonym
- Citrex Synonym
- Secure Synonym
- Secure 360SC Insecticide-Miticide Synonym
- Phantom Synonym
- Mystox MP Synonym
- Stealth Synonym
- AC 303-630 Synonym
- Bromchlorfenapyr Synonym
- Lepido Synonym
- Rampage (insecticide) Synonym
- Phantom 240SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.62 g/mol | CAS Common Chemistry |
| 407.617 g/mol | RDKit | |
| 408.622 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorfenapyr | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(Br)=C(N(C1C=2C=CC(Cl)=CC2)COCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CWFOCCVIPCEQCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.5 °C | CAS Common Chemistry |
| Name | Chlorfenapyr | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.95 Ų | RDKit |
| LogP | 5.455480000000002 | RDKit |
| 5.4555 | RDKit | |
| Molar Refractivity | 83.92100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| Exact Mass | 405.969537412 g/mol | RDKit |
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.
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MW = 407.62 g/mol. Edit any field — others recompute live.
