[2-(benzyloxy)-5-fluorophenyl]boronic acid

• ChemBase ID: 32621
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: c1(c(ccc(c1)F)OCc1ccccc1)B(O)O
• Canonical SMILES: Fc1ccc(c(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C13H12BFO3/c15-11-6-7-13(12(8-11)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: ULIJNMCAPASXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-fluorophenylboronic acid
• Synonyms: 2-Benzyloxy-5-fluorophenylboronic acid; 2-Benzyloxy-5-fluorobenzeneboronic acid; 2-Benzyloxy-5-fluorophenylboronic acid; 2-Benzyloxy-5-fluorobenzeneboronic acid; 2-苄氧基-5-氟苯硼酸

Database IDs

• CAS Number: 779331-47-4
• MDL Number: MFCD03788403
• PubChem SID: 160995928
• PubChem CID: 2782666

CALCULATED PROPERTIES

• Acid pKa: 8.240254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3024151
• LogD (pH = 7.4): 3.2448857
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.30285 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-117°C C; 117-120°C

Safety Information

• Storage Warning: Harmful; 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: 98%