Difethialone
Also known as Difethiaro, Baraki, LM 2219, 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
Key facts
What buyers check first
- CAS number
- 104653-34-1
- Formula
- C31H23BrO2S
- Molar mass
- 539.49 g/mol
- HS code
- 293499
- Category
- Screening compounds
What is Difethialone?
Plain description, key identifiers and synonyms
Difethialone is a member of benzenes, a member of naphthalenes and a ring assembly.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
- CAS number
- 104653-34-1 CAS number cross-checked
- Molecular formula
- C31H23BrO2S
- UNII
- KOL4VXI5O0
- InChIKey
- VSVAQRUUFVBBFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
- SMILES (canonical and isomeric)
- C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
Synonyms
- Difethiaro
- Baraki, LM 2219
- 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
- 3-(3-(4'-Bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzothiapyran-2-one
- 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzothiopyran-2-one
- 3-(3-(4'-bromo-[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-thiochromen-2-one
- C31H23BrO2S
- Difethialon
- Difethiarol (JAN)
- 3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-thiochromen-4-one
- Difethialone 10 |Ig/mL in Acetonitrile
- 2H-1-Benzothiapyran-2-one, 3-(3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
- 2H-1-Benzothiopyran-2-one, 3-(3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
- Difethialone 10 microg/mL in Acetonitrile
- (3-[3-[4-(4-bromophenyl) phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
- 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzothiopyran-2-one
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 539.49 g/molcalc.Computed value |
|---|---|
| Exact mass | 538.0602 Dacalc.Computed value |
| LogP (octanol/water) | 8.26calc.Computed value |
| Topological polar surface area | 37.3 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 3calc.Computed value |
| Rotatable bonds | 3calc.Computed value |
| Heavy atoms | 35calc.Computed value |
| Rings | 6calc.Computed value |
| Aromatic rings | 5calc.Computed value |
| Fraction sp3 carbons | 0.13calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 2calc.Computed value |
| Lipinski rule of five | Fails (2 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)csc2ccccc12
6 rings, 33 atoms.
No other chemical in our database has this scaffold.
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Difethialone suppliers
Controlled substance, listings of documented suppliers only, in the documented ranking
Difethialone is controlled. Only documented suppliers can list it, and buyers must upload a valid licence with their request. Every request is reviewed before suppliers see it.
Difethialone
Reference: Highly hazardous pesticide, WHO class Ia or Ib
Our policy on controlled substancesLicensed buyers can post a request for Difethialone with their licence. Our compliance team reviews it before suppliers see it.
Difethialone price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
Difethialone is controlled. Only documented suppliers can list it, and buyers must upload a valid licence with their request. Every request is reviewed before suppliers see it.
Difethialone
Reference: Highly hazardous pesticide, WHO class Ia or Ib
Our policy on controlled substancesHealth and food
- EU Cosmetics Regulation Annex II, prohibited in cosmeticsName: Difethialone (ISO), 3-[3-(4′-bromobiphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]- 4-hydroxy-2H-1-benzothiopyran-2-one, Ref no: 1635, Annex ref: II/1635
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Difethialone is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Difethialone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![3-[(1R,3S)-3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one chemical structure, C31H23BrO3, CAS 72654-66-1](/s/VEUZZDOCACZPRY-YIXXDRMTSA-N.svg)
Frequently asked questions
Quick answers about Difethialone, based on the data on this page
What is Difethialone?
What is the CAS number of Difethialone?
What is the molecular formula and weight of Difethialone?
What is Difethialone used for?
Is Difethialone hazardous?
What is the HS code of Difethialone?
Can I buy Difethialone on CompoundList?
Guides for buyers
Practical guides that help when you source, ship or handle Difethialone
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, RegulationImporting chemicals into India: documents and complianceThe registrations, import policy checks, product specific licences, duties and documents you need to import chemicals into India, step by step.Read
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