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

• ChemBase ID: 32824
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: c1(c(cc(cc1)OCc1ccccc1)F)B(O)O
• Canonical SMILES: OB(c1ccc(cc1F)OCc1ccccc1)O
• InChI: InChI=1S/C13H12BFO3/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
• InChIKey: PQWKGFALWCOVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-2-fluorophenylboronic acid
• Synonyms: 4-Benzyloxy-2-fluorophenylboronic acid; 4-Benzyloxy-2-fluorobenzeneboronic acid; 4-(benzyloxy)-2-fluorophenylboronic acid; 4-Benzyloxy-2-fluorophenylboronic acid; 4-Benzyloxy-2-fluorobenzeneboronic acid 97%; 4-苯甲氧基-2-氟苯硼酸

Database IDs

• CAS Number: 166744-78-1
• EC Number: 000-000-0
• MDL Number: MFCD02093064
• PubChem SID: 160996131
• PubChem CID: 2737786

CALCULATED PROPERTIES

• Acid pKa: 8.312593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3025355
• LogD (pH = 7.4): 3.2533424
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.302536 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• 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: 96%; 97%; 98%