{4-[(acetyloxy)methyl]phenyl}boronic acid

• ChemBase ID: 92737
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1ccc(cc1)COC(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COC(=O)C)O
• InChI: InChI=1S/C9H11BO4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5,12-13H,6H2,1H3
• InChIKey: FPQABEOUQSYDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(acetyloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(acetyloxy)methyl]phenylboronic acid
• Synonyms: (4-(Acetoxymethyl)phenyl)boronic acid; 4-(Acetoxymethyl)benzeneboronic acid 97%; 4-Acetoxymethylbenzeneboronic acid; 4-乙酰氧基甲基苯硼酸

Database IDs

• CAS Number: 326496-51-9
• MDL Number: MFCD08235082
• PubChem SID: 162079435
• PubChem CID: 10583943

CALCULATED PROPERTIES

• Acid pKa: 8.746422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2333552
• LogD (pH = 7.4): 1.2145702
• Log P: 1.2336
• Molar Refractivity: 46.5709 cm^3
• Polarizability: 19.83343 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C; 81-83°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%