(3-fluoro-5-hydroxyphenyl)boronic acid

• ChemBase ID: 94319
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: B(c1cc(cc(c1)O)F)(O)O
• Canonical SMILES: Oc1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C6H6BFO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H
• InChIKey: RMBFBZIEXCTPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871329-82-7
• MDL Number: MFCD07363778
• PubChem SID: 162080973
• PubChem CID: 44717308

CALCULATED PROPERTIES

• Acid pKa: 7.8155947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4928108
• LogD (pH = 7.4): 1.349437
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.898656 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-62°C; 54-62°C

Safety Information

• Storage Warning: Harmful
• 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%