1,7-diethyl 4-fluoroheptanedioate

• ChemBase ID: 21414
• Molecular Formular: C11H19FO4
• Molecular Mass: 234.2645632
• Monoisotopic Mass: 234.12673731
• SMILES: C(=O)(CCC(CCC(=O)OCC)F)OCC
• Canonical SMILES: CCOC(=O)CCC(CCC(=O)OCC)F
• InChI: InChI=1S/C11H19FO4/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h9H,3-8H2,1-2H3
• InChIKey: PWWKGLGZUBWLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl 4-fluoroheptanedioate
• IUPAC Traditional name: 1,7-diethyl 4-fluoroheptanedioate
• Synonyms: Diethyl 4-fluoroheptanedioate

Database IDs

• MDL Number: MFCD08704574
• PubChem SID: 160984721
• PubChem CID: 28306167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4450003
• LogD (pH = 7.4): 1.4450003
• Log P: 1.4450003
• Molar Refractivity: 56.3528 cm^3
• Polarizability: 22.338057 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87°C/0.6mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%