4-ethoxy-1,1-difluorobut-3-en-2-one

• ChemBase ID: 244541
• Molecular Formular: C6H8F2O2
• Molecular Mass: 150.1233264
• Monoisotopic Mass: 150.04923594
• SMILES: C(=O)(/C=C/OCC)C(F)F
• Canonical SMILES: CCO/C=C/C(=O)C(F)F
• InChI: InChI=1S/C6H8F2O2/c1-2-10-4-3-5(9)6(7)8/h3-4,6H,2H2,1H3
• InChIKey: KGQQKBSALJNKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1,1-difluorobut-3-en-2-one
• IUPAC Traditional name: 4-ethoxy-1,1-difluorobut-3-en-2-one
• Synonyms: 4-ethoxy-1,1-difluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD16616791
• PubChem SID: 164300451
• PubChem CID: 15892723

CALCULATED PROPERTIES

• Acid pKa: 13.662532
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1564697
• LogD (pH = 7.4): 1.1564695
• Log P: 1.1564697
• Molar Refractivity: 32.4588 cm^3
• Polarizability: 11.975725 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.772

Product Information

• Purity: 95%