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Chlorfenapyr
CAS: 122453-73-0 | C15H11BrClF3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122453-73-0
Molecular Formula:
C15H11BrClF3N2O
Molecular Mass:
407.62 g/mol
Names and Synonyms:
Chlorfenapyr
1H-Pyrrole-3-carbonitrile, 4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-
4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
AC 303630
CL 303630
Pirate
4-Bromo-2-(p-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
Chlorfenapyr
Pirate 3F
Kotetsu
Pylon
Rampage
Citrex (acaricide)
Citrex
Secure
Secure 360SC Insecticide-Miticide
Phantom
Mystox MP
Stealth
AC 303-630
Bromchlorfenapyr
Lepido
Rampage (insecticide)
Phantom 240SC
Identifiers:
SMILES:
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
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
Key Properties
Melting Point
100.5 °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 | 407.62 g/mol | CAS Common Chemistry |
| 407.617 g/mol | RDKit | |
| 405.969537412 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 83.92100000000003 | RDKit |
