4,6-Dihydroxy-3-[3-oxo-1-(²H₅)phenylbutyl]-2H-chromen-2-one
[CAS# 94820-65-2]

Identification

• Name: 4,6-Dihydroxy-3-[3-oxo-1-(²H₅)phenylbutyl]-2H-chromen-2-one
• Synonyms: 7-Hydroxywarfarin-d5; MFCD00272675
• Molecular Formula: C₁₉H₁₁D₅O₅
• Molecular Weight: 329.36
• CAS Registry Number: 94820-65-2
• SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC(=O)C)C2=C(C3=C(C=CC(=C3)O)OC2=O)O)[2H])[2H]
• InChI: 1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3/i2D,3D,4D,5D,6D
• InChIKey: IQWPEJBUOJQPDE-VIQYUKPQSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 581.7±50.0°C at 760 mmHg (Cal.)
• Flash point: 214.4±23.6°C (Cal.)