(2-bromo-6-fluorophenyl)boronic acid

• ChemBase ID: 32650
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: c1(c(cccc1F)Br)B(O)O
• Canonical SMILES: OB(c1c(F)cccc1Br)O
• InChI: InChI=1S/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: MVSHYHSMIRBRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-6-fluorophenylboronic acid
• Synonyms: 2-Bromo-6-fluorophenylboronic acid; 2-Bromo-6-fluorobenzeneboronic acid 98%; (2-Bromo-6-fluorophenyl)boronic acid; 2-Bromo-6-fluorophenylboronic acid; 2-Bromo-6-fluorophenylboronic acid; 2-Bromo-6-fluorobenzeneboronic acid; 2-溴-6-氟苯硼酸

Database IDs

• CAS Number: 913835-80-0
• MDL Number: MFCD05664309
• PubChem SID: 24881467; 160995957
• PubChem CID: 16217456

CALCULATED PROPERTIES

• Acid pKa: 7.9315405
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5695038
• LogD (pH = 7.4): 2.4595952
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.249332 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C(lit.); 142-145°C; 142-145°CC; 142-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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 - 593737

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle