(4-fluoro-3-hydroxyphenyl)boronic acid

• ChemBase ID: 96894
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: B(c1cc(c(cc1)F)O)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)O)F)O
• InChI: InChI=1S/C6H6BFO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9-11H
• InChIKey: GNCXNRGBOBWFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-3-hydroxyphenylboronic acid
• Synonyms: 4-Fluoro-3-hydroxybenzeneboronic acid; 4-FLUORO-3-HYDROXYPHENYLBORONIC ACID; 5-Borono-2-fluorophenol; 4-Fluoro-3-hydroxybenzeneboronic acid 98%; 4-氟-3-羟基苯硼酸

Database IDs

• CAS Number: 913835-74-2
• MDL Number: MFCD08689483
• PubChem SID: 162083538
• PubChem CID: 44717470

CALCULATED PROPERTIES

• Acid pKa: 7.784988
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4926585
• LogD (pH = 7.4): 1.341887
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.898231 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264-266°C; 264-266°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%