tetradecylboronic acid

• ChemBase ID: 302617
• Molecular Formular: C14H31BO2
• Molecular Mass: 242.20574
• Monoisotopic Mass: 242.24171063
• SMILES: B(CCCCCCCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCCCCCCB(O)O
• InChI: InChI=1S/C14H31BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16-17H,2-14H2,1H3
• InChIKey: MCUAMUGSKSODIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecylboronic acid
• IUPAC Traditional name: tetradecylboronic acid
• Synonyms: Myristylboronic acid; n-Tetradecaneboronic acid; 1-Tetradecylboronic acid; 正十四烷基硼酸

Database IDs

• CAS Number: 100888-40-2
• EC Number: 000-000-0
• MDL Number: MFCD00093676
• Beilstein Number: 1757986

CALCULATED PROPERTIES

• Acid pKa: 8.84498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1337047
• LogD (pH = 7.4): 5.1186695
• Log P: 5.1339
• Molar Refractivity: 70.7215 cm^3
• Polarizability: 29.760126 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72-76°C

Safety Information

• 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