1,4-bis(2,2,2-trifluoroethyl) but-2-enedioate

• ChemBase ID: 93075
• Molecular Formular: C8H6F6O4
• Molecular Mass: 280.1212592
• Monoisotopic Mass: 280.01702799
• SMILES: FC(COC(=O)/C=C/C(=O)OCC(F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C8H6F6O4/c9-7(10,11)3-17-5(15)1-2-6(16)18-4-8(12,13)14/h1-2H,3-4H2
• InChIKey: KZTDZFZLDVZRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2,2-trifluoroethyl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(2,2,2-trifluoroethyl) but-2-enedioate
• Synonyms: Bis(2,2,2-trifluoroethyl) (2Z)-but-2-ene-1,4-dioate; Maleic acid bis(2,2,2-trifluoroethyl)ester; Bis(2,2,2-trifluoroethyl)maleate 97%

Database IDs

• CAS Number: 352-28-3
• MDL Number: MFCD00078313
• PubChem SID: 162079771
• PubChem CID: 5463144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.627733
• LogD (pH = 7.4): 2.627733
• Log P: 2.627733
• Molar Refractivity: 45.0454 cm^3
• Polarizability: 16.576698 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C/144mm

Safety Information

• Storage Warning: Irritant