Coumachlor

C₁₉H₁₅ClO₄CAS 81-82-3342.78 g/mol

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Aryl halide Ketone Phenol

Properties

Molecular formula: C₁₉H₁₅ClO₄
Molar mass: 342.78 g/mol
Exact mass: 342.0659 Da
Melting point: 169–171 °C
logP: 4.26Crippen estimate
Polar surface area: 67.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Identifiers

CAS number

81-82-3

SMILES

CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O

InChIKey

DEKWZWCFHUABHE-UHFFFAOYSA-N

InChI

InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3

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Names and synonyms

16 names · show all

2H-1-Benzopyran-2-one, 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-
Coumarin, 3-(α-acetonyl-p-chlorobenzyl)-4-hydroxy-
3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one
3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin
3-(α-p-Chlorophenyl-β-acetylethyl)-4-hydroxycoumarin
Experimental rodenticide 332
Geigy rodenticide exp. 332
Tomorin
3-[1-(p-Chlorophenyl)-2-acetylethyl]-4-hydroxycoumarin
Cumachlor
p-Chlorowarfarin
(±)-p-Chlorowarfarin
DL-3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin
(±)-Coumachlor
Racemic coumachlor
(±)-3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxy coumarin

Work with Coumachlor

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

(-)-Warfarin5543-57-782 % similar (±)-Warfarin81-81-282 % similar (±)-Acenocoumarol152-72-772 % similar (±)-Warfarin sodium129-06-658 % similar Phenprocoumon435-97-257 % similar Bromadiolone28772-56-747 % similar Coumatetralyl5836-29-347 % similar Difenacoum56073-07-546 % similar

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

Elsewhere

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