sodium tetrakis[3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]boranuide trihydrate

• ChemBase ID: 158046
• Molecular Formular: C56H42BF48NaO11
• Molecular Mass: 1836.6502036
• Monoisotopic Mass: 1836.19514141
• SMILES: [B-](c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC)(c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC)(c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC)c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC.O.O.O.[Na+]
• Canonical SMILES: COC(C(F)(F)F)(C(F)(F)F)c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)[B-](c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC)(c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC)c1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)OC)C(C(F)(F)F)(C(F)(F)F)OC.O.O.O.[Na+]
• InChI: InChI=1S/C56H36BF48O8.Na.3H2O/c1-106-33(41(58,59)60,42(61,62)63)21-9-22(34(107-2,43(64,65)66)44(67,68)69)14-29(13-21)57(30-15-23(35(108-3,45(70,71)72)46(73,74)75)10-24(16-30)36(109-4,47(76,77)78)48(79,80)81,31-17-25(37(110-5,49(82,83)84)50(85,86)87)11-26(18-31)38(111-6,51(88,89)90)52(91,92)93)32-19-27(39(112-7,53(94,95)96)54(97,98)99)12-28(20-32)40(113-8,55(100,101)102)56(103,104)105;;;;/h9-20H,1-8H3;;3*1H2/q-1;+1
• InChIKey: HQYSIIBSDLWUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium tetrakis[3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]boranuide trihydrate
• IUPAC Traditional name: sodium tetrakis[3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]boranuide trihydrate
• Synonyms: HFPB; Tetrakis[3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxy-2-propyl)phenyl]boron sodium; Sodium tetrakis[3,5-bis(1,1,1,3,3,3-hexafluoro-2-methoxy-2-propyl)phenyl]borate trihydrate; 四[3,5-双(1,1,1,3,3,3-六氟代-2-甲氧基-2-丙基)苯基]硼酸钠盐; 四[3,5-双(1,1,1,3,3,3-六氟代-2-甲氧基-2-丙基)苯基]硼酸钠 三水合物

Database IDs

• CAS Number: 120945-63-3
• MDL Number: MFCD01863091
• PubChem SID: 162252182
• PubChem CID: 23687546

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 17.9032
• LogD (pH = 7.4): 17.9032
• Log P: 17.9032
• Molar Refractivity: 278.114 cm^3
• Polarizability: 101.990105 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C56H36BF48NaO8 · 3H2O

DETAILS

Sigma Aldrich - 72015

General description
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Other Notes
Lipophilic ion exchanger for ion-selective membrane electrodes1; Lipophilic salt as additive in membrane electrodes2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH