Brodifacoum

C₃₁H₂₃BrO₃CAS 56073-10-0523.43 g/mol

Open in Covalent MOL file

Aryl halide Phenol

Properties

Molecular formula: C₃₁H₂₃BrO₃
Molar mass: 523.43 g/mol
Exact mass: 522.0831 Da
Melting point: 201–205 °C (decomposes)
Water solubility: 240 µg/L (20 °C)
logP: 7.79Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H300 Fatal if swallowedAcute toxicity, oral
H310 Fatal in contact with skinAcute toxicity, dermal
H330 Fatal if inhaledAcute toxicity, inhalation
H360D May damage the unborn childReproductive toxicity
H372 Causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-172-00-1), via PubChem.

Precautionary statements

P203, P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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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