1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) but-2-enedioate

• ChemBase ID: 98862
• Molecular Formular: C10H4F12O4
• Molecular Mass: 416.1171984
• Monoisotopic Mass: 415.99179725
• SMILES: O(C(=O)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F12O4/c11-7(12,13)5(8(14,15)16)25-3(23)1-2-4(24)26-6(9(17,18)19)10(20,21)22/h1-2,5-6H
• InChIKey: KOFHHTAACWXRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) but-2-enedioate
• IUPAC Traditional name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) but-2-enedioate
• Synonyms: Bis(hexafluoroisopropyl)maleate

Database IDs

• CAS Number: 208186-76-9
• MDL Number: MFCD00042169
• PubChem SID: 162085209
• PubChem CID: 5702803

CALCULATED PROPERTIES

• Acid pKa: 14.716276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6574597
• LogD (pH = 7.4): 4.6574597
• Log P: 4.6574597
• Molar Refractivity: 55.286 cm^3
• Polarizability: 20.520672 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant