4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylic acid

• ChemBase ID: 288941
• Molecular Formular: C19H10F6O8
• Molecular Mass: 480.2683192
• Monoisotopic Mass: 480.0279866
• SMILES: FC(F)(F)C(c1ccc(c(C(=O)O)c1)C(=O)O)(c1ccc(c(C(=O)O)c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: APXJLYIVOFARRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylic acid
• Synonyms: 4,4'-(Perfluoropropane-2,2-diyl)diphthalic acid

Database IDs

• CAS Number: 3016-76-0
• MDL Number: MFCD01321414
• PubChem SID: 180674472
• PubChem CID: 76394

CALCULATED PROPERTIES

• Acid pKa: 2.407518
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.266971
• LogD (pH = 7.4): -7.1920547
• Log P: 4.011292
• Molar Refractivity: 106.2031 cm^3
• Polarizability: 34.240696 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%