disodium 4-[1,1,1,3,3,3-hexafluoro-2-(4-oxidophenyl)propan-2-yl]benzen-1-olate

• ChemBase ID: 11821
• Molecular Formular: C15H8F6Na2O2
• Molecular Mass: 380.1927792
• Monoisotopic Mass: 380.02238738
• SMILES: c1cc(ccc1C(c1ccc(cc1)[O-])(C(F)(F)F)C(F)(F)F)[O-].[Na+].[Na+]
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccc(cc1)[O-])c1ccc(cc1)[O-])(F)F.[Na+].[Na+]
• InChI: InChI=1S/C15H10F6O2.2Na/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;;/h1-8,22-23H;;/q;2*+1/p-2
• InChIKey: MGMXQPALCMNDKC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[1,1,1,3,3,3-hexafluoro-2-(4-oxidophenyl)propan-2-yl]benzen-1-olate
• IUPAC Traditional name: disodium 4-[1,1,1,3,3,3-hexafluoro-2-(4-oxidophenyl)propan-2-yl]benzenolate
• Synonyms: 2,2-Bis(4-hydroxyphenyl)hexafluoropropane, disodium salt; BIS-AF-Sodium salt; Disodium 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenolate; 2,2-Bis(4-hydroxyphenyl)hexafluoropropane, disodium salt 97%

Database IDs

• CAS Number: 74938-83-3
• MDL Number: MFCD04038262
• PubChem SID: 160975128
• PubChem CID: 6093606

CALCULATED PROPERTIES

• Acid pKa: 9.127074
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.773728
• LogD (pH = 7.4): 4.765778
• Log P: 4.7738295
• Molar Refractivity: 102.2407 cm^3
• Polarizability: 24.937725 Å^3
• Polar Surface Area: 46.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 97%