2-bromo-1-(4,5-dihydrofuran-3-yl)-2,2-difluoroethan-1-one

• ChemBase ID: 273802
• Molecular Formular: C6H5BrF2O2
• Molecular Mass: 227.0035064
• Monoisotopic Mass: 225.94409784
• SMILES: C(C(=O)C1=COCC1)(Br)(F)F
• Canonical SMILES: O=C(C(Br)(F)F)C1=COCC1
• InChI: InChI=1S/C6H5BrF2O2/c7-6(8,9)5(10)4-1-2-11-3-4/h3H,1-2H2
• InChIKey: UDLVKGRNMLFELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4,5-dihydrofuran-3-yl)-2,2-difluoroethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4,5-dihydrofuran-3-yl)-2,2-difluoroethanone
• Synonyms: 2-bromo-1-(4,5-dihydrofuran-3-yl)-2,2-difluoroethan-1-one

Database IDs

• MDL Number: MFCD11099669
• PubChem SID: 164329712
• PubChem CID: 39871131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7963934
• LogD (pH = 7.4): 1.7963934
• Log P: 1.7963934
• Molar Refractivity: 38.8504 cm^3
• Polarizability: 14.465614 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%