1,3-diethyl 2-(2,5-difluorophenyl)propanedioate

• ChemBase ID: 296194
• Molecular Formular: C13H14F2O4
• Molecular Mass: 272.2446664
• Monoisotopic Mass: 272.08601537
• SMILES: CCOC(=O)C(c1cc(ccc1F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(F)ccc1F)C(=O)OCC
• InChI: InChI=1S/C13H14F2O4/c1-3-18-12(16)11(13(17)19-4-2)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: RUXLUIZINZNCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,5-difluorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,5-difluorophenyl)propanedioate
• Synonyms: (2,5-Difluorophenyl)malonic acid diethyl ester; Diethyl (2,5-difluorophenyl)malonate; 2,5-二氟苯基丙二酸二乙酯

Database IDs

• CAS Number: 247170-23-6
• MDL Number: MFCD01312759
• PubChem SID: 180681725
• PubChem CID: 40153923

CALCULATED PROPERTIES

• Acid pKa: 10.082564
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6364696
• LogD (pH = 7.4): 2.6355803
• Log P: 2.6364808
• Molar Refractivity: 63.1255 cm^3
• Polarizability: 24.280273 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

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: 95%