(5-bromo-2-fluorophenyl)boronic acid

• ChemBase ID: 32896
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: c1(c(ccc(c1)Br)F)B(O)O
• Canonical SMILES: Brc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C6H5BBrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
• InChIKey: IGBDPRKNAFOOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-bromo-2-fluorophenylboronic acid
• Synonyms: 5-Bromo-2-fluorophenylboronic acid; 5-Bromo-2-fluorobenzeneboronic acid 98%; 5-Bromo-2-fluorobenzeneboronic acid; 5-Bromo-2-fluorophenylboronic acid; 5-Bromo-2-fluorophenylboronic acid; 5-Bromo-2-fluorobenzeneboronic acid; 5-溴-2-氟苯硼酸

Database IDs

• CAS Number: 112204-57-6
• MDL Number: MFCD05664307
• PubChem SID: 24881458; 160996203
• PubChem CID: 10856974

CALCULATED PROPERTIES

• Acid pKa: 8.114721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5700524
• LogD (pH = 7.4): 2.4948595
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.249115 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-149 °C(lit.); 220-224°C; 220-224°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/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: 98%
• Linear Formula: BrC6H3(F)B(OH)2

DETAILS

Sigma Aldrich - 593621

Other Notes
Contains varying amounts of anhyride
Packaging
10 g in glass bottle