4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one

• ChemBase ID: 61872
• Molecular Formular: C8H11F3O3
• Molecular Mass: 212.1663496
• Monoisotopic Mass: 212.06602887
• SMILES: C(=C(OCC)OCC)C(=O)C(F)(F)F
• Canonical SMILES: CCOC(=CC(=O)C(F)(F)F)OCC
• InChI: InChI=1S/C8H11F3O3/c1-3-13-7(14-4-2)5-6(12)8(9,10)11/h5H,3-4H2,1-2H3
• InChIKey: JWDYGCDCWBPJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one
• IUPAC Traditional name: 4,4-diethoxy-1,1,1-trifluorobut-3-en-2-one
• Synonyms: 4,4-Diethoxy-1,1,1-trifluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD08273801
• PubChem SID: 162027611
• PubChem CID: 10899914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6218412
• LogD (pH = 7.4): 2.6218412
• Log P: 2.6218412
• Molar Refractivity: 54.1085 cm^3
• Polarizability: 16.276045 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Bp 110 - 122 at 13mmHg °C
• Boiling Point: 110-122@13mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%