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(±)-Warfarin
CAS: 81-81-2 | C19H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-81-2
Molecular Formula:
C19H16O4
Molecular Weight:
308.3330000000001 g/mol
Names and Synonyms:
(±)-Warfarin
Synonym
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-
Synonym
Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy-
Synonym
4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one
Synonym
W.A.R.F. 42
Synonym
3-(α-Acetonylbenzyl)-4-hydroxycoumarin
Synonym
Compound 42
Synonym
Coumafen
Synonym
Coumafene
Synonym
Coumefene
Synonym
Dethmor
Synonym
Kumader
Synonym
3-(α-Phenyl-β-acetylethyl)-4-hydroxycoumarin
Synonym
3-(1′-Phenyl-2′-acetylethyl)-4-hydroxycoumarin
Synonym
Warfarin
Synonym
Zoocoumarin
Synonym
Kumadu
Synonym
Rodafarin
Synonym
1-(4′-Hydroxy-3′-coumarinyl)-1-phenyl-3-butanone
Synonym
Athrombine-K
Synonym
WARF compound 42
Synonym
Ratron
Synonym
4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
Synonym
Brumolin
Synonym
Temus W
Synonym
Vampirinip II
Synonym
Ratron G
Synonym
Vampirinip III
Synonym
Kumatox
Synonym
Coumaphen
Synonym
Rodafarin C
Synonym
(±)-Warfarin
Synonym
(RS)-Warfarin
Synonym
rac-Warfarin
Synonym
DL-3-(α-Acetonylbenzyl)-4-hydroxycoumarin
Synonym
(±)-Warfarin-alcohol
Synonym
Co-Rax
Synonym
Rodex
Synonym
NSC 59813
Synonym
Warf 5
Synonym
Warfarin acid
Synonym
Martefarin
Synonym
Circuvit
Synonym
Identifiers:
SMILES:
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI:
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,11H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 308.33 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C None | Legacy Database |
| cas-inchi | 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,11H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | (±)-Warfarin None | Legacy Database |
| LogP | 3.609600000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 308.3330000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 308.10485899199995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 87.73180000000005 | RDKit |