(4-bromo-3-fluorophenyl)boronic acid

• ChemBase ID: 64072
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: B(c1cc(c(cc1)Br)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)F)Br)O
• InChI: InChI=1S/C6H5BBrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
• InChIKey: ACLQPRPXJMWADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-3-fluorophenylboronic acid
• Synonyms: 4-Bromo-3-fluorobenzeneboronic acid 98%; 4-Bromo-3-fluorophenylboronic acid; 4-BROMO-3-FLUOROBENZENEBORONIC ACID; 4-Bromo-3-fluorophenylboronic acid; 4-Bromo-3-fluorobenzeneboronic acid; 4-溴-3-氟苯硼酸

Database IDs

• CAS Number: 374790-97-3
• EC Number: 000-000-0
• MDL Number: MFCD02093066
• PubChem SID: 162029811
• PubChem CID: 2773335

CALCULATED PROPERTIES

• Acid pKa: 8.562167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.570726
• LogD (pH = 7.4): 2.54234
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.25384 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; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 98%