(2-ethenylphenyl)boronic acid

• ChemBase ID: 74824
• Molecular Formular: C8H9BO2
• Molecular Mass: 147.96686
• Monoisotopic Mass: 148.06955993
• SMILES: B(c1ccccc1C=C)(O)O
• Canonical SMILES: C=Cc1ccccc1B(O)O
• InChI: InChI=1S/C8H9BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6,10-11H,1H2
• InChIKey: QHFAXRHEKNHTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethenylphenyl)boronic acid
• IUPAC Traditional name: 2-ethenylphenylboronic acid
• Synonyms: 2-Vinylbenzeneboronic acid; Styrene-2-boronic acid; 2-Vinylphenylboronic acid; 2-Vinylbenzeneboronic acid; 2-VINYLPHENYLBORONIC ACID; 2-乙烯苯硼酸

Database IDs

• CAS Number: 15016-42-9
• EC Number: 000-000-0
• MDL Number: MFCD01074659
• Beilstein Number: 3030430
• PubChem SID: 162039742
• PubChem CID: 2773587

CALCULATED PROPERTIES

• Acid pKa: 8.681753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.536016
• LogD (pH = 7.4): 2.5142903
• Log P: 2.5363
• Molar Refractivity: 40.2898 cm^3
• Polarizability: 17.059168 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%