ethyl 3-bromo-3,3-difluoropropanoate

• ChemBase ID: 282259
• Molecular Formular: C5H7BrF2O2
• Molecular Mass: 217.0086864
• Monoisotopic Mass: 215.9597479
• SMILES: C(CC(=O)OCC)(F)(F)Br
• Canonical SMILES: CCOC(=O)CC(Br)(F)F
• InChI: InChI=1S/C5H7BrF2O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
• InChIKey: TUEMOTWJONNCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-3,3-difluoropropanoate
• IUPAC Traditional name: ethyl 3-bromo-3,3-difluoropropanoate
• Synonyms: ethyl 3-bromo-3,3-difluoropropanoate

Database IDs

• CAS Number: 105836-29-1
• MDL Number: MFCD17480534
• PubChem SID: 180667790
• PubChem CID: 10900065

CALCULATED PROPERTIES

• Acid pKa: 19.610191
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7013787
• LogD (pH = 7.4): 1.7013787
• Log P: 1.7013787
• Molar Refractivity: 35.3641 cm^3
• Polarizability: 13.633618 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%; 95+%