(2,3,4-trifluorophenyl)boronic acid

• ChemBase ID: 16357
• Molecular Formular: C6H4BF3O2
• Molecular Mass: 175.9009696
• Monoisotopic Mass: 176.02564443
• SMILES: c1c(c(c(c(c1)B(O)O)F)F)F
• Canonical SMILES: OB(c1ccc(c(c1F)F)F)O
• InChI: InChI=1S/C6H4BF3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
• InChIKey: CLGIPVVEERQWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trifluorophenyl)boronic acid
• IUPAC Traditional name: 2,3,4-trifluorophenylboronic acid
• Synonyms: 2,3,4-Trifluorobenzeneboronic acid; (2,3,4-Trifluorophenyl)boronic acid; 2,3,4-Trifluorophenylboronic acid; 4,5,6-Trifluorophenylboronic acid; 2,3,4-Trifluorophenylboronic acid; 2,3,4-Trifluorophenylboronic acid; 2,3,4-Trifluorobenzeneboronic acid; 2,3,4-三氟苯硼酸

Database IDs

• CAS Number: 226396-32-3
• EC Number: 000-000-0
• MDL Number: MFCD01863168
• PubChem SID: 160979664; 24874388
• PubChem CID: 2783280

CALCULATED PROPERTIES

• Acid pKa: 8.106808
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0572333
• LogD (pH = 7.4): 1.9807739
• Log P: 2.0583
• Molar Refractivity: 31.2527 cm^3
• Polarizability: 12.923356 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C; 229-235 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 98%
• Linear Formula: F3C6H2B(OH)2

DETAILS

Sigma Aldrich - 524085

Other Notes
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of arylated carbonyl compounds via conjugate addition reaction1