Difethialone
Basic information
- CAS
104653-34-1- Standard SMILES
O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12- InChIKey
JHELOZJAKXYVBE-UHFFFAOYSA-N- Molecular formula
- C31H23BrO2S
- Average molar mass
- 539.5 g/mol
- Monoisotopic mass
- 538.06021
Overview
Difethialone is a member of benzenes, a member of naphthalenes and a ring assembly.
Names & identifiers
- Preferred name
- Difethialone
- IUPAC
- 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
- English name
- DIFETHIALONE
- Molecular formula
- C31H23BrO2S
- Molecular weight
- 539.48
Names & synonyms
Difethialone104653-34-1DifethiaroDTXSID4032374Baraki;LM 22193-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one3-(3-(4'-Bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzothiapyran-2-one3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-oneDifethialone [ISO]3-(3-(4'-bromo-[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-thiochromen-2-oneHSDB 7119UNII-KOL4VXI5O0
Show more names
LM2219BarakiRODILONGENERATIONDifethiarolifethialoneDifethialone-13C6
C31H23BrO2SDifethialon2H-1-Benzothiopyran-2-one, 3-[3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-; 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-one; Baraki; Difethialone; Difethiarol; LM 2219Difethiarol (JAN)KOL4VXI5O0SCHEMBL435721SCHEMBL435722orb1737937
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 794
Physicochemical properties
- Melting point
- 203 · 203-227°
- Boiling point
- 658.3 · 658.3±55.0 °C(Predicted)
- Density
- 1.3614 g/cm3 · 1.3614 g/cm3(Temp: 25 °C)
- solubility
- Chloroform: slightly soluble; Methanol: slightly soluble
- form
- A solid
- pka
- 4.5 · 4.50±1.00(Predicted)
- Henry's Law Constant
- 9.9 · 9.9×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- FDA UNII
- 4 VXI5O0 · KOL4VXI5O0
- Pesticides Freedom of Information Act (FOIA)
- Difethialone
- EPA Substance Registry System
- Difethialone (104653-34-1)
- Symbol(GHS)
- 8 · GHS08,GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 300 · H300-H310-H330-H360D-H372-H410
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P260-P264-P270-P314-P501-P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN2588 (Pesticide, solid, poi- sonous, n.o.s.); UN2902 (Pesticide, liquid, poisonous, n.o.s.)
- hs_code
- 29349990
- Toxicity
- LD50 orally in male, female rats, mice (mg/kg): 0.62, 0.42, 0.52, 0.43 (non-resistant); 0.27, 0.39, 0.46, 0.52 (warfarin resistant); LD50 in hare: 0.75 mg/kg; LC50 in mallard duck, bobwhite quail (ppm): 1.94, 0.56; LD50 at 48 hrs in daphnia magna, bluegill sunfish, rainbow trout (mg/l): 4.4, 110, 67 (Lechevin)
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS06,GHS09
- Hazard statements
- H300-H310-H330-H360D-H372-H410
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501-P260-P264-P270-P314-P501-P273-P391-P501
- Hazardous Substances Data
- 104653-34-1(Hazardous Substances Data)
Chemistry & industry
Applications
DescriptionDifethialone[104653-34-1], 3-[(1RS,3RS; 1RS,3SR)-3- (4 -bromobiphenyl-4-yl)-1,2,3,4-tetrahydro-1-naphthyl]- 4-hydroxy-1-benzothiin-2-one, C31H23BrO2S, MW 539.5, mp 233–236 C, is a slightly yellowish powder which is practically insoluble in water, moderately soluble in ethanol, methanol, hexane, acetone, readily soluble in chloroform, dimethylformamide [9, p. 393].
UsesPesticide.
UsesDifethialone is an anticoagulant rodenticide widely used to control rodent infestations.
Preparation methods
PreparationDifethialone is made by condensation of 4-hydroxy-2H- 1-benzothiapyran-2-one with 3-(4 -bromo-4-biphenyl)-1,2, 3,4-tetrahydro-1-naphthol in acetic acid containing concentrated sulfuric acid (62).
Additional notes
DefinitionChEBI: Difethialone is a member of benzenes, a member of naphthalenes and a ring assembly.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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