potassium trifluoro(2-fluoro-5-formylphenyl)boranuide

• ChemBase ID: 143435
• Molecular Formular: C7H4BF4KO
• Molecular Mass: 230.0089728
• Monoisotopic Mass: 229.99283971
• SMILES: [B-](c1cc(ccc1F)C=O)(F)(F)F.[K+]
• Canonical SMILES: O=Cc1ccc(c(c1)[B-](F)(F)F)F.[K+]
• InChI: InChI=1S/C7H4BF4O.K/c9-7-2-1-5(4-13)3-6(7)8(10,11)12;/h1-4H;/q-1;+1
• InChIKey: HCTPXGYDPRWOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(2-fluoro-5-formylphenyl)boranuide
• IUPAC Traditional name: potassium trifluoro(2-fluoro-5-formylphenyl)boranuide
• Synonyms: Potassium 2-fluoro-5-formylphenyltrifluoroborate

Database IDs

• CAS Number: 1012868-70-0
• MDL Number: MFCD09993332
• PubChem SID: 162237654
• PubChem CID: 24808870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9447
• LogD (pH = 7.4): 1.9447
• Log P: 1.9447
• Molar Refractivity: 36.7786 cm^3
• Polarizability: 13.761687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-235 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C7H4BF4KO

DETAILS

Sigma Aldrich - 723991

Packaging
1, 5 g in glass bottle
Application
Organotrifluoroborate involved in:
• Metal-free chlorodeboronation1
• Hydrolysis via silica gel and water2
• Suzuki-Miyaura reactions3
• Reductive amination4
• Wittig reactions5Organotrifluoroborates as versatile and stable boronic acid surrogates.