(2,3,4,6-tetrafluorophenyl)boronic acid

• ChemBase ID: 93801
• Molecular Formular: C6H3BF4O2
• Molecular Mass: 193.8914328
• Monoisotopic Mass: 194.01622262
• SMILES: B(c1c(c(c(cc1F)F)F)F)(O)O
• Canonical SMILES: OB(c1c(F)cc(c(c1F)F)F)O
• InChI: InChI=1S/C6H3BF4O2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1,12-13H
• InChIKey: FYJHKJSCYHAWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,6-tetrafluorophenyl)boronic acid
• IUPAC Traditional name: 2,3,4,6-tetrafluorophenylboronic acid
• Synonyms: 2,3,4,6-Tetrafluorophenylboronic acid; 2,3,4,6-tetrafluorobenzeneboronic acid; 2,3,4,6-Tetrafluorophenylboronic acid; 2,3,4,6-Tetrafluorobenzeneboronic acid; 2,3,4,6-Tetrafluorophenylboronic acid; 2,3,4,6-四氟苯硼酸

Database IDs

• CAS Number: 511295-00-4
• MDL Number: MFCD04039309
• Beilstein Number: 9200162
• PubChem SID: 24885581; 162080467
• PubChem CID: 2783274

CALCULATED PROPERTIES

• Acid pKa: 7.593244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.194329
• LogD (pH = 7.4): 1.9831238
• Log P: 2.1978
• Molar Refractivity: 31.4691 cm^3
• Polarizability: 12.875763 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C; ca 125-129°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C6H3BF4O2

DETAILS

Sigma Aldrich - 680621

Application
May contain varying amounts of anhydride

• Reactant for base-catalyzed hydrodeboration and deuterodeboration1
Packaging
1, 10 g in glass bottle