potassium trifluoro(octyl)boranuide

• ChemBase ID: 143417
• Molecular Formular: C8H17BF3K
• Molecular Mass: 220.1250896
• Monoisotopic Mass: 220.10124728
• SMILES: [B-](CCCCCCCC)(F)(F)F.[K+]
• Canonical SMILES: CCCCCCCC[B-](F)(F)F.[K+]
• InChI: InChI=1S/C8H17BF3.K/c1-2-3-4-5-6-7-8-9(10,11)12;/h2-8H2,1H3;/q-1;+1
• InChIKey: APRQWJZXYZWRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(octyl)boranuide
• IUPAC Traditional name: potassium trifluoro(octyl)boranuide
• Synonyms: Potassium oct-1-yltrifluoroborate; Potassium octane-1-trifluoroborate; Potassium octyltrifluoroborate; 辛-1-基三氟硼酸钾; 辛基-1-三氟硼酸钾; 辛基三氟硼酸钾

Database IDs

• CAS Number: 329976-79-6
• MDL Number: MFCD11052674
• PubChem SID: 162237637
• PubChem CID: 23669709

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.446
• LogD (pH = 7.4): 3.446
• Log P: 3.446
• Molar Refractivity: 42.0766 cm^3
• Polarizability: 16.957203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Empirical Formula (Hill Notation): C8H17BF3K

DETAILS

Sigma Aldrich - 725749

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Hydrolysis with silica gel and water for preparation of boronic acids and esters1
• Suzuki-Miyaura cross-coupling2
• Palladium-catalyzed Suzuki-Miyaura-type cross-coupling reaction with alkenyl bromides3
• Hydrodeboration reactions4