dodecylboronic acid

• ChemBase ID: 302616
• Molecular Formular: C12H27BO2
• Molecular Mass: 214.15258
• Monoisotopic Mass: 214.2104105
• SMILES: B(CCCCCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCCCCB(O)O
• InChI: InChI=1S/C12H27BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h14-15H,2-12H2,1H3
• InChIKey: UMJURJHHLVYBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecylboronic acid
• IUPAC Traditional name: dodecylboronic acid
• Synonyms: n-Dodecaneboronic acid; Laurylboronic acid; 1-Dodecylboronic acid; 1-十二烷硼酸

Database IDs

• CAS Number: 3088-79-7
• MDL Number: MFCD04039322
• Beilstein Number: 1750795

CALCULATED PROPERTIES

• Acid pKa: 8.84498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.341105
• LogD (pH = 7.4): 4.32607
• Log P: 4.3413
• Molar Refractivity: 61.5195 cm^3
• Polarizability: 26.068974 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Air Sensitive
• 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%