(3-fluoro-4-hydroxyphenyl)boronic acid

• ChemBase ID: 32802
• Molecular Formular: C6H6BFO3
• Molecular Mass: 155.9194432
• Monoisotopic Mass: 156.03940267
• SMILES: c1(cc(c(cc1)O)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)F)O)O
• InChI: InChI=1S/C6H6BFO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9-11H
• InChIKey: OYNDLOJPYURCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-hydroxyphenylboronic acid
• Synonyms: (3-fluoro-4-hydroxyphenyl)boronic acid; 3-Fluoro-4-hydroxybenzeneboronic acid; 3-Fluoro-4-hydroxyphenylboronic acid; 4-Borono-2-fluorophenol; 3-Fluoro-4-hydroxybenzeneboronic acid 97%; 3-氟-4-羟基苯硼酸

Database IDs

• CAS Number: 182344-14-5
• MDL Number: MFCD06659838
• PubChem SID: 160996109
• PubChem CID: 23005361

CALCULATED PROPERTIES

• Acid pKa: 7.608669
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4915402
• LogD (pH = 7.4): 1.2828238
• Log P: 1.4949
• Molar Refractivity: 32.8008 cm^3
• Polarizability: 13.898599 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-256°C; 252-256°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; 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: 97%; 98%