Difenacoum

C₃₁H₂₄O₃CAS 56073-07-5444.53 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₃₁H₂₄O₃
Molar mass: 444.53 g/mol
Exact mass: 444.1725 Da
Density: 1.27 g/mL (at 21.5 °C)
Melting point: 228–232 °C
pKa: 4.84
logP: 7.03Crippen 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 607-157-00-X), 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

56073-07-5

SMILES

O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21

InChIKey

FVQITOLOYMWVFU-UHFFFAOYSA-N

InChI

InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

Weigh it out

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

Names and synonyms

5 names

2H-1-Benzopyran-2-one, 3-(3-[1,1′-biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-
3-(3-[1,1′-Biphenyl]-4-yl-1,2,3,4-tetrahydro-1-naphthalenyl)-4-hydroxy-2H-1-benzopyran-2-one
Neosorexa
Diphenacoum
Ratak

Work with Difenacoum

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

Brodifacoum56073-10-086 % similar Flocoumafen90035-08-864 % similar Coumatetralyl5836-29-359 % similar Bromadiolone28772-56-758 % similar Phenprocoumon435-97-253 % similar (-)-Warfarin5543-57-749 % similar (±)-Warfarin81-81-249 % similar (+-)-Coumachlor81-82-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia