(3-bromo-5-fluorophenyl)boronic acid

• ChemBase ID: 96903
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: B(c1cc(cc(c1)F)Br)(O)O
• Canonical SMILES: Fc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C6H5BBrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
• InChIKey: UVKKALLRVWTDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-fluorophenylboronic acid
• Synonyms: 3-Bromo-5-fluorophenylboronic acid; 3-Bromo-5-fluorobenzeneboronic acid; 3-BROMO-5-FLUOROPHENYLBORONIC ACID; 3-Bromo-5-fluorobenzeneboronic acid 95%; 3-Bromo-5-fluorophenylboronic acid; 3-溴-5-氟苯硼酸

Database IDs

• CAS Number: 849062-37-9
• MDL Number: MFCD06411356
• PubChem SID: 162083547; 24882680
• PubChem CID: 16217688

CALCULATED PROPERTIES

• Acid pKa: 8.509374
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5706775
• LogD (pH = 7.4): 2.5387573
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.247648 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%; 95%; 98%
• Empirical Formula (Hill Notation): C6H5BBrFO2

DETAILS

Sigma Aldrich - 645346

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle
Application
Reactant for:
• Preparation of functionalized dihalophenylboronic acid via lithiation of dihalophenyl dioxazaborocines and reaction with electrophiles1