3,4-dibromo-5-phenyl-2,5-dihydrofuran-2-one

• ChemBase ID: 41417
• Molecular Formular: C10H6Br2O2
• Molecular Mass: 317.96144
• Monoisotopic Mass: 315.87345343
• SMILES: C1(=C(C(OC1=O)c1ccccc1)Br)Br
• Canonical SMILES: O=C1OC(C(=C1Br)Br)c1ccccc1
• InChI: InChI=1S/C10H6Br2O2/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9H
• InChIKey: NLXXYDCGRMDFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-5-phenyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-dibromo-5-phenyl-5H-furan-2-one
• Synonyms: 3,4-Dibromo-5-phenyl-2(5H)-furanone

Database IDs

• CAS Number: 72857-86-4
• MDL Number: MFCD03001263
• PubChem SID: 162046180
• PubChem CID: 2763951

CALCULATED PROPERTIES

• Acid pKa: 14.424107
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2759871
• LogD (pH = 7.4): 3.2759871
• Log P: 3.2759871
• Molar Refractivity: 60.6737 cm^3
• Polarizability: 23.23342 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%