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Fipronil 500mg

CAT: 0628-A17609-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A17609-500Size:500 mg
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CAS Number
120068-37-3

Chemical Information

Fipronil

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile 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)sulfinyl, and amino groups, respectively. It is a nitrile, a sulfoxide, a dichlorobenzene, a member of pyrazoles, a primary amino compound and a member of (trifluoromethyl)benzenes.

CAS Number120068-37-3
PubChem CID3352
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
Molecular FormulaC12H4Cl2F6N4OS
Molecular Weight437.1
XLogP4.5
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity599
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)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
InChIKey
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fipronil
CAS: 120068-37-3
CID: 3352
Formula: C12H4Cl2F6N4OS
MW: 437.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.1
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count2
Exact Mass435.9387063
Monoisotopic Mass435.9387063
Topological Polar Surface Area104 Ų
Heavy Atom Count26
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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