1-(3-bromofuran-2-yl)ethan-1-one

• ChemBase ID: 277865
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: c1(c(cco1)Br)C(=O)C
• Canonical SMILES: CC(=O)c1occc1Br
• InChI: InChI=1S/C6H5BrO2/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3
• InChIKey: QPZZLTOSEPARRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromofuran-2-yl)ethanone
• Synonyms: 1-(3-bromofuran-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD19611108
• PubChem SID: 164333775
• PubChem CID: 11321414

CALCULATED PROPERTIES

• Acid pKa: 13.947322
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3598926
• LogD (pH = 7.4): 1.3598925
• Log P: 1.3598926
• Molar Refractivity: 36.4745 cm^3
• Polarizability: 13.973421 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%