(4-bromo-2,3-difluorophenyl)boronic acid

• ChemBase ID: 97151
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: B(c1c(c(c(cc1)Br)F)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1F)F)Br)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
• InChIKey: CUTKSWXGYLUSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,3-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-bromo-2,3-difluorophenylboronic acid
• Synonyms: 4-Bromo-2,3-difluorophenylboronic acid; 4-Bromo-2,3-difluorobenzeneboronic acid; 4-Borono-1-bromo-2,3-difluorobenzene; 4-Bromo-2,3-difluorobenzeneboronic acid 97%; 4-BROMO-2,3-DIFLUOROPHENYLBORONIC ACID; 4-溴-2,3-二氟苯硼酸

Database IDs

• CAS Number: 374790-99-5
• EC Number: 000-000-0
• MDL Number: MFCD02093065
• PubChem SID: 162083764
• PubChem CID: 2773292

CALCULATED PROPERTIES

• Acid pKa: 8.028033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7093213
• LogD (pH = 7.4): 2.6191676
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.174343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 225°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%