Bromadiolone

C₃₀H₂₃BrO₄CAS 28772-56-7527.41 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Phenol

Properties

Molecular formula: C₃₀H₂₃BrO₄
Molar mass: 527.41 g/mol
Exact mass: 526.0780 Da
Density: 1.45 g/mL (at 20.5 °C)
Melting point: 205 °C
pKa: 4.5
Flash point: 218 °C
logP: 7.18Crippen estimate
Polar surface area: 70.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 6

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), 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

28772-56-7

SMILES

O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1

InChIKey

OWNRRUFOJXFKCU-UHFFFAOYSA-N

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

Weigh it out

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

Names and synonyms

7 names

2H-1-Benzopyran-2-one, 3-[3-(4′-bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-
Coumarin, 3-[α-[p-(p-bromophenyl)-β-hydroxyphenethyl]benzyl]-4-hydroxy-
3-[3-(4′-Bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-one
Maki
Roban
Hemus AB
Ratonil

Work with Bromadiolone

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

Brodifacoum56073-10-067 % similar Phenprocoumon435-97-258 % similar Difenacoum56073-07-558 % similar (-)-Warfarin5543-57-753 % similar (±)-Warfarin81-81-253 % similar (+-)-Coumachlor81-82-347 % similar Coumatetralyl5836-29-345 % similar (±)-Acenocoumarol152-72-744 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia