1-(5-bromofuran-2-yl)ethan-1-one

• ChemBase ID: 251396
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: c1(oc(cc1)Br)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C6H5BrO2/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
• InChIKey: CASNGOWLOZSVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromofuran-2-yl)ethanone
• Synonyms: 1-(5-bromofuran-2-yl)ethan-1-one; 1-(5-BROMO-2-FURYL)ETHANONE

Database IDs

• CAS Number: 3199-50-6
• MDL Number: MFCD06657513
• PubChem SID: 164307306
• PubChem CID: 11030585

CALCULATED PROPERTIES

• Acid pKa: 14.218051
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0602481
• LogD (pH = 7.4): 1.060248
• Log P: 1.0602481
• Molar Refractivity: 36.2565 cm^3
• Polarizability: 14.029376 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%; 98%