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Molecule
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 Mass
- 437.15 g/mol
Identifiers
CAS Registry Number
120068-37-3
SMILES
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
InChI Key
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
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
Names and Synonyms
- Fipronil Common Name
- 1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]- Synonym
- 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile Synonym
- Fipronil Synonym
- Regent Synonym
- Termidor 80WG Synonym
- Termidor Synonym
- 5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfinylpyrazole Synonym
- Frontline Top Spot Synonym
- Ascend Synonym
- Blitz Synonym
- 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-4-[(trifluoromethyl)sulfinyl]-5-aminopyrazole Synonym
- Frontline Spray Synonym
- Frontline Spot-on Synonym
- Fluocyanobenpyrazole Synonym
- Maxforce FC Synonym
- Cosmos Synonym
- Cosmos (insecticide) Synonym
- Goliath gel Synonym
- Agenda Synonym
- TopChoice Synonym
- Grenade MC Synonym
- Granedo MC Synonym
- Maxforce FC Select Roach Killer Bait Gel Synonym
- Regent TS Synonym
- 1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-5-amino-4-(trifluoromethylsulfinyl)pyrazole Synonym
- (±)-Fipronil Synonym
- Over'n Out Synonym
- Agenda SC Synonym
- Regent 250 FS Synonym
- Formidor L Synonym
- Chipco Choice Synonym
- Regent 200 SC Synonym
- Taj Synonym
- Eliminall Synonym
- Standak 250SC Synonym
- Standak Synonym
- Regent 0.3G Synonym
- Prince Synonym
- Jump 80WG Synonym
- Regent 800WG Synonym
- Termidor (insecticide) Synonym
- Albatross (insecticide) Synonym
- Topline Synonym
- DEVIGENT PLUS Synonym
- Bakuda Synonym
- Prince Flowable Synonym
- Reagent 800 WG Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.15 g/mol | CAS Common Chemistry |
| 437.15200000000004 g/mol | RDKit | |
| 437.152 g/mol | RDKit | |
| 438.147 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fipronil | CAS Common Chemistry |
| Canonical SMILES | N#CC1=NN(C(N)=C1S(=O)C(F)(F)F)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | Fipronil | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 84.69999999999999 Ų | RDKit |
| 84.7 Ų | RDKit | |
| LogP | 4.279179999999999 | RDKit |
| 4.2792 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 80.1768 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 435.938706428 g/mol | RDKit |
| Density | 1.477-1.626 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 437.15 g/mol. Edit any field — others recompute live.
