1,3-diethyl 2-(2,6-difluorophenyl)propanedioate

• ChemBase ID: 96741
• Molecular Formular: C13H14F2O4
• Molecular Mass: 272.2446664
• Monoisotopic Mass: 272.08601537
• SMILES: O=C(C(c1c(cccc1F)F)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(c1c(F)cccc1F)C(=O)OCC
• InChI: InChI=1S/C13H14F2O4/c1-3-18-12(16)11(13(17)19-4-2)10-8(14)6-5-7-9(10)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: HKLRJUPFJJQXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,6-difluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,6-difluorophenyl)propanedioate
• Synonyms: (2,6-Difluorophenyl)malonic acid diethyl ester; Diethyl (2,6-difluorophenyl)malonate; diethyl 2-(2,6-difluorophenyl)malonate; 2,6-二氟苯基丙二酸二乙酯

Database IDs

• CAS Number: 491860-05-0
• MDL Number: MFCD02090536
• PubChem SID: 162083390
• PubChem CID: 2782019

CALCULATED PROPERTIES

• Acid pKa: 9.419243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6364286
• LogD (pH = 7.4): 2.6323485
• Log P: 2.6364808
• Molar Refractivity: 63.1255 cm^3
• Polarizability: 24.279743 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100°C(212°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%