2-[(2,3-dibromoprop-2-en-1-yl)oxy]ethan-1-ol

• ChemBase ID: 83353
• Molecular Formular: C5H8Br2O2
• Molecular Mass: 259.92382
• Monoisotopic Mass: 257.8891035
• SMILES: Br/C(=C\Br)/COCCO
• Canonical SMILES: OCCOC/C(=C/Br)/Br
• InChI: InChI=1S/C5H8Br2O2/c6-3-5(7)4-9-2-1-8/h3,8H,1-2,4H2
• InChIKey: QTIGNOVUWUQIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dibromoprop-2-en-1-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(2,3-dibromoprop-2-en-1-yl)oxy]ethanol
• Synonyms: 2-[(2,3-dibromoallyl)oxy]ethan-1-ol

Database IDs

• MDL Number: MFCD00099310
• PubChem SID: 162070471
• PubChem CID: 5709172

CALCULATED PROPERTIES

• Acid pKa: 15.1204405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0490738
• LogD (pH = 7.4): 1.0490738
• Log P: 1.0490738
• Molar Refractivity: 43.6213 cm^3
• Polarizability: 17.015326 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true