(3-fluoro-4-phenylphenyl)boronic acid

• ChemBase ID: 32731
• Molecular Formular: C12H10BFO2
• Molecular Mass: 216.0160032
• Monoisotopic Mass: 216.07578818
• SMILES: c1c(c(cc(c1)B(O)O)F)c1ccccc1
• Canonical SMILES: Fc1cc(ccc1c1ccccc1)B(O)O
• InChI: InChI=1S/C12H10BFO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8,15-16H
• InChIKey: BWYWXDFYJSIUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-phenylphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-phenylphenylboronic acid
• Synonyms: 2-Fluoro-4-biphenylboronic acid; 2-Fluoro-4-biphenylylboronic acid; 2-Fluoro-4-biphenylylboronic acid; 3-Fluoro-4-phenylbenzeneboronic acid; 4-Borono-2-fluorobiphenyl; 2-Fluoro-[1,1'-biphenyl]-4-boronic acid 97%; 2-Fluorobiphenyl-4-boronic acid; 2-氟联苯基-4-硼酸

Database IDs

• CAS Number: 178305-99-2
• EC Number: 000-000-0
• MDL Number: MFCD01075707
• PubChem SID: 160996038; 24873610
• PubChem CID: 2774698

CALCULATED PROPERTIES

• Acid pKa: 8.641766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4633884
• LogD (pH = 7.4): 3.4396255
• Log P: 3.4637
• Molar Refractivity: 55.9561 cm^3
• Polarizability: 24.139885 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-250°C; 243-248 °C(lit.); ca 242-250°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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: 97%; 98%
• Linear Formula: FC6H3(C6H5)B(OH)2

DETAILS

Sigma Aldrich - 512109

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle