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Molecule record

warfarin

C19H16O4

308.30 g/mol

2D structure for warfarin

Molecular properties

Formula
C19H16O4
Molar mass
308.30 g·mol−1
Exact mass
308.1049 Da
12
1
4
63.60 Ų
2.7 (PubChem computed XLogP3-AA descriptor)
CAS
81-81-2
PubChem CID
54678486

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alcohol
Alkene
Aromatic ring
Ketone
Phenol

Physical properties

PropertyValueConditionsSource
Logp2.7PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 81-81-2
  • Athrombine-K
  • Brumolin
  • Coumafen
  • Coumafene
  • Coumarins
  • Coumefene
  • Dethmor
Show all 23 synonyms
  • Dethnel
  • Kumader
  • Kumadu
  • Kumatox
  • Kypfarin
  • Maveran
  • Ratron
  • Rodafarin
  • Rosex
  • Solfarin
  • Temus W
  • Vampirinip II
  • Vampirinip iii
  • Warfarine
  • Zoocoumarin

Structure identifiers

Canonical SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
Isomeric SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)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
InChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-N
PubChem CID
54678486

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
1715 cm−1C=O ketone (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for warfarin; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for warfarin; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record
warfarin - Formula, Structure, Properties, IR and spectroscopy data | ChemArche