ethyl 4,4-difluoro-6-(propanoyloxy)hexanoate

• ChemBase ID: 296657
• Molecular Formular: C11H18F2O4
• Molecular Mass: 252.2550264
• Monoisotopic Mass: 252.1173155
• SMILES: CCC(=O)OCCC(CCC(=O)OCC)(F)F
• Canonical SMILES: CCOC(=O)CCC(CCOC(=O)CC)(F)F
• InChI: InChI=1S/C11H18F2O4/c1-3-9(14)17-8-7-11(12,13)6-5-10(15)16-4-2/h3-8H2,1-2H3
• InChIKey: CBHLPSSKWQAVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-difluoro-6-(propanoyloxy)hexanoate
• IUPAC Traditional name: ethyl 4,4-difluoro-6-(propanoyloxy)hexanoate
• Synonyms: Diethyl 4,4-difluoroheptanedioate; 4,4-Difluoropimelic acid diethyl ester; Diethyl 4,4-difluoropimelate; 4,4二氟庚二酸二乙酯

Database IDs

• CAS Number: 22515-16-8
• MDL Number: MFCD08146634
• PubChem SID: 180682188
• PubChem CID: 73995124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8716878
• LogD (pH = 7.4): 1.8716878
• Log P: 1.8716878
• Molar Refractivity: 56.3266 cm^3
• Polarizability: 22.187206 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108°C/3mm
• Refractive Index: 1.4150

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%