Coumatetralyl

C₁₉H₁₆O₃CAS 5836-29-3292.33 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₉H₁₆O₃
Molar mass: 292.33 g/mol
Exact mass: 292.1099 Da
Melting point: 172–176 °C
pKa: 4.5
Water solubility: 425 mg/L (20 °C)
logP: 3.97Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H300 Fatal if swallowedAcute toxicity, oral
H311 Toxic 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
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-059-00-7), 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

5836-29-3

SMILES

O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21

InChIKey

ULSLJYXHZDTLQK-UHFFFAOYSA-N

InChI

InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2

Weigh it out

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

Names and synonyms

12 names

2H-1-Benzopyran-2-one, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-
Coumarin, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)-
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-1-benzopyran-2-one
Racumin
3-(α-Tetralyl)-4-hydroxycoumarin
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthyl)coumarin
3-(1,2,3,4-Tetrahydro-1-naphthyl)-4-hydroxycoumarin
3-(α-Tetralinyl)-4-hydroxycoumarin
Rodentin
Endrocide
Racumin 57
Murisan A

Work with Coumatetralyl

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

Difenacoum56073-07-559 % similar Phenprocoumon435-97-256 % similar Brodifacoum56073-10-055 % similar (-)-Warfarin5543-57-751 % similar (±)-Warfarin81-81-251 % similar Flocoumafen90035-08-849 % similar Dicoumarol66-76-248 % similar (+-)-Coumachlor81-82-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4′,4′′-Methylidynetrisphenol603-44-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia