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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
Reagent 800 WG
Prince Flowable
Bakuda
DEVIGENT PLUS
Topline
Albatross (insecticide)
Termidor (insecticide)
Regent 800WG
Jump 80WG
Prince
Regent 0.3G
Standak
Standak 250SC
Eliminall
Taj
Regent 200 SC
Chipco Choice
Formidor L
Regent 250 FS
Agenda SC
Over'n Out
(±)-Fipronil
1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-amino-4-(trifluoromethylsulfinyl)pyrazole
Regent TS
Maxforce FC Select Roach Killer Bait Gel
Granedo MC
Grenade MC
TopChoice
Agenda
Goliath gel
Cosmos (insecticide)
Cosmos
Maxforce FC
Fluocyanobenpyrazole
Frontline Spot-on
Frontline Spray
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-4-[(trifluoromethyl)sulfinyl]-5-aminopyrazole
Blitz
Ascend
Frontline Top Spot
5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinylpyrazole
Termidor
Termidor 80WG
Regent
Fipronil
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 4.279179999999999 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 80.1768 | RDKit |
