(3-fluorophenyl)boronic acid

• ChemBase ID: 8347
• Molecular Formular: C6H6BFO2
• Molecular Mass: 139.9200432
• Monoisotopic Mass: 140.04448805
• SMILES: c1cc(cc(c1)B(O)O)F
• Canonical SMILES: Fc1cccc(c1)B(O)O
• InChI: InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
• InChIKey: KNXQDJCZSVHEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-fluorophenylboronic acid
• Synonyms: 3-Fluorobenzeneboronic acid 97%; (3-Fluorophenyl)boronic acid; (3-fluorophenyl)boranediol; 3-Fluorophenylboronic acid; 3-Fluorobenzeneboronic acid; (3-Fluorophenyl-1-yl)boronic acid; m-fluoro-Benzeneboronic acid; m-Fluorophenylboronic acid; 3-Fluorobenzeneboronic acid; 3-Fluorophenylboronic acid; 3-Fluorophenylboronic acid; 3-氟苯硼酸; 间氟苯硼酸; 3-氟苯基硼酸

Database IDs

• CAS Number: 768-35-4
• MDL Number: MFCD00236042
• Beilstein Number: 3030632
• PubChem SID: 160971654; 24867692
• PubChem CID: 2733986

CALCULATED PROPERTIES

• Acid pKa: 8.591208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.77895
• LogD (pH = 7.4): 1.7523438
• Log P: 1.7793
• Molar Refractivity: 30.8199 cm^3
• Polarizability: 13.228806 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-221°C; 212-215°C; 214-218 °C(lit.)
• Hydrophobicity(logP): 1.738

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• 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: ≥95.0%; 95%; 97%; 98%
• Linear Formula: FC6H4B(OH)2

DETAILS

Sigma Aldrich - 441643

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle
Application
Recently used to make novel liquid crystalline fluorobiphenylcyclohexenes1 and difluoroterphenyls2 by palladium-catalyzed cross-couplings also used in the synthesis of o-phenylphenols as potent leukotriene B4 receptor agonists.3