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

• ChemBase ID: 12128
• Molecular Formular: C32H12BF24Na
• Molecular Mass: 886.2001268
• Monoisotopic Mass: 886.05465235
• SMILES: c1([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na+]
• 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.[Na+]
• InChI: InChI=1S/C32H12BF24.Na/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: LTGMONZOZHXAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• IUPAC Traditional name: sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• Synonyms: Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]-borate; Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; Benzene, 1,3-bis(trifluoromethyl)-, boron complex; NaBARF; Tetrakis[3,5-bis(trifluoromethyl)phenyl]boron sodium; Sodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; 四[3,5-双(三氟甲基)苯基]硼酸钠; 四(3,5-二(三氟甲基)苯基)硼酸钠

Database IDs

• CAS Number: 79060-88-1
• MDL Number: MFCD00043323
• Beilstein Number: 5474788
• PubChem SID: 24886344; 160975435
• PubChem CID: 23681909

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: 310(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C32H12BF24Na

DETAILS

Apollo Scientific Ltd - PC1999

Kobayashi's Reagent

Sigma Aldrich - 692360

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 72017

General description
Visit our Sensor Applications portal to learn more.
can contain 1-5% water
Other Notes
Lipophilic additive for solvent polymeric membrane electrodes and optodes1,2; Highly lipophilic analogue of tetraphenylborate used for solvent extraction of cations3; Anionic phase-transfer catalyst4,5
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH