(4-bromo-2-fluorophenyl)boronic acid

• ChemBase ID: 64071
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: c1(B(O)O)c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
• InChIKey: PKZHIIVZRPUZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2-fluorophenylboronic acid
• Synonyms: 4-Bromo-2-fluorophenylboronic acid; 4-Bromo-2-fluorobenzeneboronic acid; 4-BROMO-2-FLUOROBENZENEBORONIC ACID; 4-Bromo-2-fluorophenylboronic acid; 1-Borono-4-bromo-2-fluorobenzene; 4-Bromo-2-fluorobenzeneboronic acid 98%; 4-溴-2-氟苯硼酸

Database IDs

• CAS Number: 216393-64-5
• EC Number: 000-000-0
• MDL Number: MFCD01318110
• PubChem SID: 162029810
• PubChem CID: 2773333

CALCULATED PROPERTIES

• Acid pKa: 8.167567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5701723
• LogD (pH = 7.4): 2.502951
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.249186 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-242°C; 238-242°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: 98%; 98+%