2,5-dimethyl furan-2,5-dicarboxylate

• ChemBase ID: 57852
• Molecular Formular: C8H8O5
• Molecular Mass: 184.14612
• Monoisotopic Mass: 184.03717336
• SMILES: o1c(ccc1C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)C(=O)OC
• InChI: InChI=1S/C8H8O5/c1-11-7(9)5-3-4-6(13-5)8(10)12-2/h3-4H,1-2H3
• InChIKey: UWQOPFRNDNVUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl furan-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl furan-2,5-dicarboxylate
• Synonyms: 2,5-Bis(methoxycarbonyl)furan; Dimethyl furan-2,5-dicarboxylate

Database IDs

• CAS Number: 4282-32-0
• MDL Number: MFCD00092317
• PubChem SID: 162062615
• PubChem CID: 303530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9604475
• LogD (pH = 7.4): 0.9604475
• Log P: 0.9604475
• Molar Refractivity: 42.377 cm^3
• Polarizability: 16.228645 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%