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Molecule
(±)-Warfarin
CAS: 81-81-2 · C19H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-81-2
- Molecular Formula
- C19H16O4
- Molecular Mass
- 308.33 g/mol
Identifiers
CAS Registry Number
81-81-2
SMILES
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI Key
PJVWKTKQMONHTI-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.33 g/mol | CAS Common Chemistry |
| 308.3330000000001 g/mol | RDKit | |
| 308.333 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVWKTKQMONHTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | (±)-Warfarin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 3.609600000000003 | RDKit |
| 3.6096 | RDKit | |
| Molar Refractivity | 87.73180000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 308.10485899199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 308.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H16O4.
