potassium (bromomethyl)trifluoroboranuide

• ChemBase ID: 45014
• Molecular Formular: CH2BBrF3K
• Molecular Mass: 200.8350896
• Monoisotopic Mass: 199.9022088
• SMILES: BrC[B-](F)(F)F.[K+]
• Canonical SMILES: F[B-](CBr)(F)F.[K+]
• InChI: InChI=1S/CH2BBrF3.K/c3-1-2(4,5)6;/h1H2;/q-1;+1
• InChIKey: AZDFPIRYUOCVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (bromomethyl)trifluoroboranuide
• IUPAC Traditional name: potassium (bromomethyl)trifluoroboranuide; potassium ion (bromomethyl)trifluoroboranuide
• Synonyms: Potassium (bromomethyl)trifluoroborate; Potassium (bromomethyl)trifluoroborate; (溴甲基)三氟硼酸钾

Database IDs

• CAS Number: 888711-44-2
• MDL Number: MFCD09265154
• PubChem SID: 24885633; 162049777
• PubChem CID: 23690312

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6188
• LogD (pH = 7.4): 1.6188
• Log P: 1.6188
• Molar Refractivity: 17.5237 cm^3
• Polarizability: 7.787945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230 °C; 225-230°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%
• Linear Formula: BrCH2BF3K

DETAILS

Sigma Aldrich - 681342

Application
Versatile starting material for preparation of a variety of functionalized substrates for Suzuki coupling.6
Organotrifluoroborate involved in:
• Suzuki-Miyaura cross-coupling reactions1,2,3
• Synthesis of functionalized ethyltrifluoroborates4
• SN2 displacement with alkoxides5Organotrifluoroborates as versatile and stable boronic acid surrogates.
Packaging
1, 5 g in poly bottle