tetrafluoroboranuide; tributylphosphanium

• ChemBase ID: 144845
• Molecular Formular: C12H27BF4P
• Molecular Mass: 289.1211538
• Monoisotopic Mass: 289.18795577
• SMILES: [B-](F)(F)(F)F.CCCC[P+](CCCC)CCCC
• Canonical SMILES: F[B-](F)(F)F.CCCC[P+](CCCC)CCCC
• InChI: InChI=1S/C12H27P.BF4/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)5/h4-12H2,1-3H3;/q;-1/p+1
• InChIKey: NCHAZLRRIGGCER-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoroboranuide; tributylphosphanium
• IUPAC Traditional name: tributylphosphanium tetrafluoroborate
• Synonyms: Tributylphosphonium tetrafluoroborate; [n-Bu3PH]BF4; Tributylphosphine tetrafluoroborate; 四氟硼酸三正丁基磷

Database IDs

• CAS Number: 113978-91-9
• MDL Number: MFCD05664257
• PubChem SID: 162239057; 24880864
• PubChem CID: 11818592

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8171377
• LogD (pH = 7.4): 3.8240328
• Log P: 4.3595
• Molar Refractivity: 64.4157 cm^3
• Polarizability: 25.961126 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: [CH3(CH2)3]3P · HBF4

DETAILS

Sigma Aldrich - 576492

General description
May contain approximately 5% of other butyl isomers.
Packaging
5 g in glass bottle