potassium tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

• ChemBase ID: 158033
• Molecular Formular: C32H12BF24K
• Molecular Mass: 902.3086568
• Monoisotopic Mass: 902.02858974
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[K+]
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C32H12BF24.K/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;/h1-12H;/q-1;+1
• InChIKey: DGEVYOMQOPNBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: potassium tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• Synonyms: KTFPB; Tetrakis[3,5-bis(trifluoromethyl)phenyl]boron potassium; Potassium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; 四[3,5-二(三氟甲基)苯基]硼酸钾

Database IDs

• CAS Number: 105560-52-9
• MDL Number: MFCD00077934
• Beilstein Number: 8893801
• PubChem SID: 24881921; 162252169
• PubChem CID: 23694899

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.9712
• LogD (pH = 7.4): 12.9712
• Log P: 12.9712
• Molar Refractivity: 149.6868 cm^3
• Polarizability: 52.99005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 126-129 °C

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): C32H12BF24K

DETAILS

Sigma Aldrich - 60588

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH