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Fipronil desulfinyl

CAT: 0013-GTR19239989-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239989-01Size:50 mg
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Description
Fipronil desulfinyl is a major photodegradate of the insecticide fipronil, demonstrating comparable in vivo toxicity to its parent compound with heightened environmental persistence. This small molecule is utilized in environmental toxicology and ecotoxicology research to study the fate, bioaccumulation, and non-target effects of pesticide degradation products in both laboratory and field settings.
CAS Number
205650-65-3
Smiles
N#CC1=NN (C (N) =C1C (F) (F) F) C2=C (Cl) C=C (C=C2Cl) C (F) (F) F
Molecular Formula
C12H4Cl2F6N4
Molecular Weight
389.08
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile

Fipronil-desulfinyl is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, trifluoromethyl, and amino groups, respectively. It has a role as a marine xenobiotic metabolite. It is a nitrile, a dichlorobenzene, a member of pyrazoles and a member of (trifluoromethyl)benzenes.

CAS Number205650-65-3
PubChem CID22673275
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazole-3-carbonitrile
Molecular FormulaC12H4Cl2F6N4
Molecular Weight389.08
XLogP4.6
Topological Polar Surface Area67.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity506
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)C(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2
InChIKey
JWKXVHLIRTVXLD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
CAS: 205650-65-3
CID: 22673275
Formula: C12H4Cl2F6N4
MW: 389.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.08
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass387.9717205
Monoisotopic Mass387.9717205
Topological Polar Surface Area67.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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PC1008083Fipronil desulfinyl
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