3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 126235
• Molecular Formular: C31H23BrO3
• Molecular Mass: 523.41652
• Monoisotopic Mass: 522.0830566
• SMILES: Brc1ccc(cc1)c1ccc(cc1)C1Cc2ccccc2C(C1)c1c(O)c2ccccc2oc1=O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C1Cc2ccccc2C(C1)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C31H23BrO3/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/h1-16,23,27,33H,17-18H2
• InChIKey: VEUZZDOCACZPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: brodifacoum
• Synonyms: 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzopyran-2-one; BFC; Brodifacoum; Brodimat; Brodimax Forte Pasta; Klerat; Klerat Block; Talon; Volid; WBA 8119; Brodifacoum; Bromfenacoum; Brodifacoum; 溴鼠隆

Database IDs

• CAS Number: 56073-10-0
• EC Number: 259-980-5
• MDL Number: MFCD00084803
• Beilstein Number: 8171403
• PubChem SID: 162220575; 24869684
• PubChem CID: 54680676; 41736
• CHEMBL: 233451
• Chemspider ID: 10444663
• Unique Ingredient Identifier: A25P3CP5S7
• Wikipedia Title: Brodifacoum

CALCULATED PROPERTIES

• Acid pKa: 6.568265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.5862637
• LogD (pH = 7.4): 6.734744
• Log P: 7.62182
• Molar Refractivity: 142.2852 cm^3
• Polarizability: 55.56201 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 228–230 °C

Safety Information

• RTECS: GN4934750
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-48/24/25-50/53
• Safety Statements: 36/37-45-60-61; R
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• LD50: 270 μg/kg (rat, oral)
• GHS Hazard statements: H300-H310-H372-H410
• GHS Precautionary statements: P273-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Pharmacology Properties

• Admin Routes: Oral; dermal; inhalation (dusts) (for poisoning)
• Bioavailability: 100%
• Excretion: faeces; very slow
• Half Life: Slow; 20—130 days
• Metabolism: slow, incomplete, hepatic
• Pregnancy Category: X - Deadly poison

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C31H23BrO3

DETAILS

Sigma Aldrich - 46036

Frequently Asked Questions
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Legal Information
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Toronto Research Chemicals - B677900

Brodifacoum is a highly lethal vitamin K antagonist anticoagulant poison. In recent years, Broadifacoum, has become one of the world's most widely used pesticides.

REFERENCES

• Scordo, M., et al.: Clin. Pharmacol. Ther., 72, 702 (2002)
• Meijer, W., et al.: Eur. J. Clin. Pharmacol., 60, 57 (2002)
• Jones, D., et al.: Chem. Res. Toxicol., 23, 939 (2002)