(±)-Warfarin
Properties
- Molecular formula
- C19H16O4
- Molar mass
- 308.33 g/mol
- Exact mass
- 308.1049 Da
- Density
- 1.4 g/mL
- Melting point
- 161 °C
- Boiling point
- 356 °C
- pKa
- 5.87
- Water solubility
- 17 mg/L (20 °C)
- logP
- 3.61Crippen estimate
- Polar surface area
- 67.5 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 4
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
- H411 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
81-81-2SMILES
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=OInChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-NInChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
41 names · show all
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
- Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy-
- 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one
- W.A.R.F. 42
- 3-(α-Acetonylbenzyl)-4-hydroxycoumarin
- Compound 42
- Coumafen
- Coumafene
- Coumefene
- Dethmor
- Kumader
- 3-(α-Phenyl-β-acetylethyl)-4-hydroxycoumarin
- 3-(1′-Phenyl-2′-acetylethyl)-4-hydroxycoumarin
- Warfarin
- Zoocoumarin
- Kumadu
- Rodafarin
- 1-(4′-Hydroxy-3′-coumarinyl)-1-phenyl-3-butanone
- Athrombine-K
- WARF compound 42
- Ratron
- 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
- Brumolin
- Temus W
- Vampirinip II
- Ratron G
- Vampirinip III
- Kumatox
- Coumaphen
- Rodafarin C
- (RS)-Warfarin
- rac-Warfarin
- DL-3-(α-Acetonylbenzyl)-4-hydroxycoumarin
- (±)-Warfarin-alcohol
- Co-rax
- Rodex
- NSC 59813
- Warf 5
- Warfarin acid
- Martefarin
- Circuvit
Work with (±)-Warfarin
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
(+-)-Coumachlor81-82-382 % similar
(±)-Acenocoumarol152-72-775 % similar
Phenprocoumon435-97-269 % similar
Bromadiolone28772-56-753 % similar
Coumatetralyl5836-29-351 % similar
Difenacoum56073-07-549 % similar
Dicoumarol66-76-246 % similar
Brodifacoum56073-10-044 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds