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Fipronil
CAS: 120068-37-3 | C12H4Cl2F6N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120068-37-3
Molecular Formula:
C12H4Cl2F6N4OS
Molecular Weight:
437.15200000000004 g/mol
Names and Synonyms:
Fipronil
Common Name
Reagent 800 WG
Synonym
Prince Flowable
Synonym
Bakuda
Synonym
DEVIGENT PLUS
Synonym
Topline
Synonym
Albatross (insecticide)
Synonym
Termidor (insecticide)
Synonym
Regent 800WG
Synonym
Jump 80WG
Synonym
Prince
Synonym
Regent 0.3G
Synonym
Standak
Synonym
Standak 250SC
Synonym
Eliminall
Synonym
Taj
Synonym
Regent 200 SC
Synonym
Chipco Choice
Synonym
Formidor L
Synonym
Regent 250 FS
Synonym
Agenda SC
Synonym
Over'n Out
Synonym
(±)-Fipronil
Synonym
1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-amino-4-(trifluoromethylsulfinyl)pyrazole
Synonym
Regent TS
Synonym
Maxforce FC Select Roach Killer Bait Gel
Synonym
Granedo MC
Synonym
Grenade MC
Synonym
TopChoice
Synonym
Agenda
Synonym
Goliath gel
Synonym
Cosmos (insecticide)
Synonym
Cosmos
Synonym
Maxforce FC
Synonym
Fluocyanobenpyrazole
Synonym
Frontline Spot-on
Synonym
Frontline Spray
Synonym
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-4-[(trifluoromethyl)sulfinyl]-5-aminopyrazole
Synonym
Blitz
Synonym
Ascend
Synonym
Frontline Top Spot
Synonym
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinylpyrazole
Synonym
Termidor
Synonym
Termidor 80WG
Synonym
Regent
Synonym
Fipronil
Synonym
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
Synonym
1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-
Synonym
Identifiers:
SMILES:
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChI:
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 437.15200000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 435.938706428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 26 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 84.69999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.279179999999999 | RDKit |
| molecular_mass | 437.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Fipronil None | Legacy Database |
| cas-canonical-smile | N#CC1=NN(C(N)=C1S(=O)C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F None | Legacy Database |
| cas-density | 1.477-1.626 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200-201 °C None | Legacy Database |
| cas-name | Fipronil None | Legacy Database |
| wikipedia-name | Fipronil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 80.1768 | RDKit |