(4-ethylphenyl)boronic acid

• ChemBase ID: 10039
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: c1c(ccc(c1)B(O)O)CC
• Canonical SMILES: CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)boronic acid
• IUPAC Traditional name: 4-ethylphenylboronic acid
• Synonyms: 4-Ethylphenylboronic acid; (ρ-Ethylphenyl)boronic acid; 4-Ethylbenzeneboronic acid; 4-Ethylbenzeneboronic acid; 4-Ethylphenylboronic acid; (4-ethylphenyl)boranediol; 4-Ethylphenylboronic acid; 4-Ethylbenzeneboronic acid; 4-乙基苯硼酸

Database IDs

• CAS Number: 63139-21-9
• EC Number: 000-000-0
• MDL Number: MFCD00859377
• Beilstein Number: 3030638
• PubChem SID: 160973346; 24873287
• PubChem CID: 2734352

CALCULATED PROPERTIES

• Acid pKa: 8.851693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5031078
• LogD (pH = 7.4): 2.4882965
• Log P: 2.5033
• Molar Refractivity: 40.2457 cm^3
• Polarizability: 17.141756 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 155°C; 150-154°C; 150-155 °C(lit.)
• Hydrophobicity(logP): 2.623

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C2H5C6H4B(OH)2

DETAILS

Sigma Aldrich - 499536

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1,2,3,4