(4-fluoro-2-hydroxyphenyl)boronic acid

• ChemBase ID: 94325
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: B(c1c(cc(cc1)F)O)(O)O
• Canonical SMILES: Fc1ccc(c(c1)O)B(O)O
• InChI: InChI=1S/C6H6BFO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9-11H
• InChIKey: KOFNQIAWWVBBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-hydroxyphenylboronic acid
• Synonyms: 2-Borono-5-fluorophenol; 4-Fluoro-2-hydroxybenzeneboronic acid 97%; 4-FLUORO-2-HYDROXYPHENYLBORONIC ACID; 4-Fluoro-2-hydroxybenzeneboronic acid; 4-氟-2-羟基苯硼酸

Database IDs

• CAS Number: 850568-00-2
• MDL Number: MFCD04115662
• PubChem SID: 162080979
• PubChem CID: 3865312

CALCULATED PROPERTIES

• Acid pKa: 8.365743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4943116
• LogD (pH = 7.4): 1.4502681
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.899637 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-180°C; 176-180°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 98%