decylboronic acid

• ChemBase ID: 302615
• Molecular Formular: C10H23BO2
• Molecular Mass: 186.09942
• Monoisotopic Mass: 186.17911038
• SMILES: B(CCCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCCB(O)O
• InChI: InChI=1S/C10H23BO2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h12-13H,2-10H2,1H3
• InChIKey: TUTSEMMBKGBUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decylboronic acid
• IUPAC Traditional name: decylboronic acid
• Synonyms: n-Decaneboronic acid; 1-Decylboronic acid; 正癸基硼酸

Database IDs

• CAS Number: 24464-63-9
• MDL Number: MFCD01074638
• Beilstein Number: 1743934

CALCULATED PROPERTIES

• Acid pKa: 8.84498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5485048
• LogD (pH = 7.4): 3.5334697
• Log P: 3.5487
• Molar Refractivity: 52.3175 cm^3
• Polarizability: 22.378721 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°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%