2,5-diethyl furan-2,5-dicarboxylate

• ChemBase ID: 169506
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1cc(oc1C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)C(=O)OCC
• InChI: InChI=1S/C10H12O5/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: PHGMGTWRSNXLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl furan-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl furan-2,5-dicarboxylate
• Synonyms: Furan-2,5-dicarboxylic Acid Diethyl Ester; 2,5-Furandicarboxylic Acid Diethyl Ester

Database IDs

• CAS Number: 53662-83-2
• PubChem SID: 162263638
• PubChem CID: 597465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6740634
• LogD (pH = 7.4): 1.6740634
• Log P: 1.6740634
• Molar Refractivity: 51.8742 cm^3
• Polarizability: 19.856735 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 46-48°C
• Boiling Point: 167-168°C/15Torr

Safety Information

• Storage Condition: Refrigerator