(4-ethenylphenyl)boronic acid

• ChemBase ID: 32887
• Molecular Formular: C8H9BO2
• Molecular Mass: 147.96686
• Monoisotopic Mass: 148.06955993
• SMILES: c1(ccc(cc1)C=C)B(O)O
• Canonical SMILES: C=Cc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H9BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6,10-11H,1H2
• InChIKey: QWMJEUJXWVZSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethenylphenyl)boronic acid
• IUPAC Traditional name: 4-ethenylphenylboronic acid
• Synonyms: 4-Vinylbenzeneboronic acid; (4-Ethenylphenyl)boronic acid; (p-Vinylphenyl)boronic acid; 4-Vinylbenzeneboronic acid; 4-Styrylboronic acid; p-Vinylbenzeneboronic acid; 4-Vinylphenylboronic acid; 4-Vinylphenylboronic acid; Styrene-4-boronic acid; 4-Vinylphenylboronic acid; 4-Vinylbenzeneboronic acid; 4-乙烯基苯硼酸

Database IDs

• CAS Number: 2156-04-9; 2156/4/9
• EC Number: 000-000-0
• MDL Number: MFCD00239441
• Beilstein Number: 2829387
• PubChem SID: 24866162; 160996194
• PubChem CID: 2734393

CALCULATED PROPERTIES

• Acid pKa: 8.794699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5360808
• LogD (pH = 7.4): 2.5192335
• Log P: 2.5363
• Molar Refractivity: 40.2898 cm^3
• Polarizability: 17.058306 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-182°C; 190-193 °C(lit.); ca 190°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2C=CHC6H4B(OH)2

DETAILS

Sigma Aldrich - 417580

Packaging
1, 5 g in glass bottle