chempirical

Brodifacoum

C31H23BrO3CAS 56073-10-0523.43 g/mol

Open in Covalent MOL file
OOHOBr
Aryl halidePhenol

Properties

Molecular formula
C31H23BrO3
Molar mass
523.43 g/mol
Exact mass
522.0831 Da
Melting point
201–205 °C (decomposes)
logP
7.79Crippen estimate
Polar surface area
50.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
56073-10-0
SMILES
O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
InChIKey
VEUZZDOCACZPRY-UHFFFAOYSA-N
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

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Names and synonyms

11 names
  • 2H-1-Benzopyran-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-benzopyran-2-one
  • BFC
  • WBA 8119
  • Talon
  • Volid
  • Klerat
  • Brodimat
  • Talon (rodenticide)
  • Klerat block
  • Brodimax forte pasta

Work with Brodifacoum

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Difenacoum56073-07-586 % similar Bromadiolone28772-56-767 % similar Flocoumafen90035-08-861 % similar Coumatetralyl5836-29-355 % similar Phenprocoumon435-97-248 % similar (-)-Warfarin5543-57-744 % similar (±)-Warfarin81-81-244 % similar Coumachlor81-82-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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