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

• ChemBase ID: 126237
• Molecular Formular: C30H23BrO4
• Molecular Mass: 527.40522
• Monoisotopic Mass: 526.07797122
• SMILES: Brc1ccc(cc1)c1ccc(cc1)C(O)CC(c1c(O)c2ccccc2oc1=O)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O
• InChI: InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
• InChIKey: OWNRRUFOJXFKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl}-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: bromadiolone
• Synonyms: 3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-one; 3-[α-[p-(p-Bromophenyl)-β-hydroxyphenethyl]benzyl]-4-hydroxycoumarin; Hemus AB; Maki; Roban; Bromodiolone; Bromadiolon; Broprodifacoum; Bromatrol; Bromadiolone; 溴敌鼠; 溴敌隆

Database IDs

• CAS Number: 28772-56-7
• EC Number: 249-205-9
• MDL Number: MFCD00128053
• Beilstein Number: 1335336
• PubChem SID: 162220577; 24869683
• PubChem CID: 54680085; 34322
• CHEMBL: 1165553
• Chemspider ID: 10606098
• KEGG ID: C18596
• Wikipedia Title: Bromadiolone

CALCULATED PROPERTIES

• Acid pKa: 6.4876575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.4564
• LogD (pH = 7.4): 5.541611
• Log P: 6.498863
• Molar Refractivity: 140.6141 cm^3
• Polarizability: 55.22229 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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: 27/28-50
• Safety Statements: 28-36/37/39-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: N; T
• GHS Hazard statements: H300 + H310-H400
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C30H23BrO4

DETAILS

Sigma Aldrich - 46035

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - B678200

Bromadiolone is an anticoagulant rodenticide used on non-crop areas.

REFERENCES

• Cherry, L., et al.: Toxicologist, 2, 108 (1992)
• Park, B., et al.: Biochem. Pharmacol., 31, 3635 (1992)
• Thijssen, H., et al.: Pestic Sci., 43, 73 (1992)
• Howald, G., et al.: Conserv. Biol., 21, 1258 (1992)