[4-(acetyloxy)phenyl]boronic acid

• ChemBase ID: 90236
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: B(c1ccc(cc1)OC(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC(=O)C)O
• InChI: InChI=1S/C8H9BO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5,11-12H,1H3
• InChIKey: VILXJXDXZGKJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(acetyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(acetyloxy)phenylboronic acid
• Synonyms: 4-Boronophenyl acetate; 4-Acetoxybenzeneboronic acid 97%; 4-Acetyloxyphenylboronic acid; 4-Acetoxybenzeneboronic acid; 4-(Methoxycarbonyl)phenylboronic acid; Methyl 4-boronobenzoate; 4-(Methoxycarbonyl)benzeneboronic acid; 4-乙酰氧基苯硼酸; 4-(甲氧羰基)苯硼酸

Database IDs

• CAS Number: 177490-82-3; 99768-12-4
• MDL Number: MFCD01632203; MFCD09027198
• PubChem SID: 162077073
• PubChem CID: 44119577

CALCULATED PROPERTIES

• Acid pKa: 8.791292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1384792
• LogD (pH = 7.4): 1.1215017
• Log P: 1.1387
• Molar Refractivity: 41.7359 cm^3
• Polarizability: 17.984426 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C; 220-224°C; 220-225°C
• Density: 1.250

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 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: 97%