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

• ChemBase ID: 64308
• Molecular Formular: C4H2Br2O2
• Molecular Mass: 241.86548
• Monoisotopic Mass: 239.8421533
• SMILES: C1(=C(COC1=O)Br)Br
• Canonical SMILES: BrC1=C(Br)C(=O)OC1
• InChI: InChI=1S/C4H2Br2O2/c5-2-1-8-4(7)3(2)6/h1H2
• InChIKey: UBAYSWXSWXORAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-dibromo-5H-furan-2-one
• Synonyms: 3,4-Dibromofuran-2(5H)-one; 3,4-Dibromo-2(5H)-furanone; 3,4-Dibromofuran-2(5H)-one; 3,4-二溴呋喃-2(5H)-酮; 3,4-二溴-2(5H)-呋喃酮

Database IDs

• CAS Number: 149418-41-7
• MDL Number: MFCD02752391
• PubChem SID: 162030047
• PubChem CID: 154638

CALCULATED PROPERTIES

• Acid pKa: 13.968047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4917469
• LogD (pH = 7.4): 1.4917468
• Log P: 1.4917469
• Molar Refractivity: 36.3909 cm^3
• Polarizability: 14.133743 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4H2Br2O2

DETAILS

Sigma Aldrich - 719226

Packaging
1 g in glass bottle