1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) benzene-1,4-dicarboxylate

• ChemBase ID: 97107
• Molecular Formular: C14H6F12O4
• Molecular Mass: 466.1758784
• Monoisotopic Mass: 466.00744731
• SMILES: O(C(=O)c1ccc(cc1)C(=O)OC(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H6F12O4/c15-11(16,17)9(12(18,19)20)29-7(27)5-1-2-6(4-3-5)8(28)30-10(13(21,22)23)14(24,25)26/h1-4,9-10H
• InChIKey: UHIXUMRTPXHFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) benzene-1,4-dicarboxylate
• Synonyms: Bis(hexafluoroisopropyl)terephthalate 98%

Database IDs

• CAS Number: 159852-53-6
• MDL Number: MFCD00041498
• PubChem SID: 162083728
• PubChem CID: 626986

CALCULATED PROPERTIES

• Acid pKa: 14.716098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.920119
• LogD (pH = 7.4): 5.920119
• Log P: 5.920119
• Molar Refractivity: 71.2494 cm^3
• Polarizability: 25.98924 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-73°C

Safety Information

• Storage Warning: Irritant