1,7-diethyl 4,4-difluoroheptanedioate

• ChemBase ID: 18098
• Molecular Formular: C11H18F2O4
• Molecular Mass: 252.2550264
• Monoisotopic Mass: 252.1173155
• SMILES: C(=O)(CCC(CCC(=O)OCC)(F)F)OCC
• Canonical SMILES: CCOC(=O)CCC(CCC(=O)OCC)(F)F
• InChI: InChI=1S/C11H18F2O4/c1-3-16-9(14)5-7-11(12,13)8-6-10(15)17-4-2/h3-8H2,1-2H3
• InChIKey: XUOBBVMKXUPPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 4,4-difluoroheptanedioate
• IUPAC Traditional name: 1,7-diethyl 4,4-difluoroheptanedioate
• Synonyms: Diethyl 4,4-difluoroheptane-1,7-dioate 96%; Diethyl 4,4-difluoroheptanedioate

Database IDs

• CAS Number: 22515-16-8
• MDL Number: MFCD08146634
• PubChem SID: 160981405
• PubChem CID: 10264195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4274832
• LogD (pH = 7.4): 1.4274832
• Log P: 1.4274832
• Molar Refractivity: 56.9712 cm^3
• Polarizability: 22.187193 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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%