(2,3,4,5-tetrafluorophenyl)boronic acid

• ChemBase ID: 93800
• Molecular Formular: C6H3BF4O2
• Molecular Mass: 193.8914328
• Monoisotopic Mass: 194.01622262
• SMILES: B(c1c(c(c(c(c1)F)F)F)F)(O)O
• Canonical SMILES: OB(c1cc(F)c(c(c1F)F)F)O
• InChI: InChI=1S/C6H3BF4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,12-13H
• InChIKey: GXGSBMNUHWAXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5-tetrafluorophenyl)boronic acid
• IUPAC Traditional name: 2,3,4,5-tetrafluorophenylboronic acid
• Synonyms: 2,3,4,5-tetrafluorobenzeneboronic acid; 2,3,4,5-Tetrafluorobenzeneboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorobenzeneboronic acid; 2,3,4,5-四氟苯硼酸

Database IDs

• CAS Number: 179923-32-1
• MDL Number: MFCD04039308
• Beilstein Number: 8554485
• PubChem SID: 162080466
• PubChem CID: 2783273

CALCULATED PROPERTIES

• Acid pKa: 7.960335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.196306
• LogD (pH = 7.4): 2.0926597
• Log P: 2.1978
• Molar Refractivity: 31.4691 cm^3
• Polarizability: 12.872337 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-269 °C; ca 250-255°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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BF4O2

DETAILS

Sigma Aldrich - 696587

Other Notes
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Base-catalyzed hydrodeboration and deuterodeboration1Catalyst for:
• Amidation reactions2