CAS 120067-83-6 Fipronil sulfide (HCID 9953940)

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Basic information

CAS: 120067-83-6
Standard SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N
Molecular formula: C12H4Cl2F6N4S
Average molar mass: 421.1 g/mol
Monoisotopic mass: 419.9437917

Names & identifiers

Preferred name: Fipronil sulfide
IUPAC: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
English name: FIPRONIL-SULFIDE
Molecular formula: C12H4Cl2F6N4S
Molecular weight: 421.15

Names & synonyms

Fipronil SulfideDTXSID50869644RefChem:599215DTXCID40817598fipronil-sulfide120067-83-65-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile1H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)-5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)pyrazole-3-carbonitrile5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)thio)-1H-pyrazole-3-carbonitrileC12H4Cl2F6N4S

Show more names

Fipronil-suldeFipronil Sulfide @100 μg/mL in AcetoneMBO 45950Fipronil EP Impurity AC13645400 Fipronil-sulfideTrifluoromethylthio-pyrazoleFipronil-sulfide in AcetonitrileFipronil sulfide Solution, 1000ppmFipronil-sulfide 1000 μg/mL in Acetone

5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)thio]pyrazole-3-carbonitrileMB 45950SCHEMBL15406CHEBI:83488MSK20306MFCD08273815AKOS015908768Fipronil EP Impurity A;<br>Fipronil Sulfide

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 92.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 2
Heavy atoms: 25
Formal charge: 0
Complexity: 526

Physicochemical properties

Melting point: 161 · 161-163 °C(Solv: toluene (108-88-3))
Boiling point: 393.2 · 393.2±42.0 °C(Predicted)
Density: 1.76 · 1.76±0.1 g/cm3(Predicted)
pka: -4.16 · -4.16±0.20(Predicted)
InChI: InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2
InChIKey: FQXWEKADCSXYOC-UHFFFAOYSA-N
SMILES: N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C(SC(F)(F)F)C(C#N)=N1
EPA Substance Registry System: 5 · 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)thio]pyrazole-3-carbonitrile (120067-83-6)
UNSPSC Code: 77101502 · 77101502
NACRES: 24 · NA.24
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 301 · H301-H311-H400-H330-H372-H412
Precautionary statements

Safety & regulation

Hazard information

Regulatory InformationCommission Regulation (EC) No 451/2000

Toxicology

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4 items

Fipronil sulfide

66610

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Regulatory information

Regulatory InformationCommission Regulation (EC) No 451/2000

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H311-H400-H330-H372-H412
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2STOT RE 1 Oral
Precautionary statements: P280-P302+P352-P312-P322-P361-P363-P405-P501-P273-P391-P501-P260-P264-P270-P314-P501-P273-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501