hexylboronic acid

• ChemBase ID: 77149
• Molecular Formular: C6H15BO2
• Molecular Mass: 129.9931
• Monoisotopic Mass: 130.11651012
• SMILES: B(CCCCCC)(O)O
• Canonical SMILES: CCCCCCB(O)O
• InChI: InChI=1S/C6H15BO2/c1-2-3-4-5-6-7(8)9/h8-9H,2-6H2,1H3
• InChIKey: CXSYDLCMCLCOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexylboronic acid
• IUPAC Traditional name: hexylboronic acid
• Synonyms: n-Hexaneboronic acid; 1-Hexylboronic acid; n-Hexylboronic acid; 正己基硼酸

Database IDs

• CAS Number: 16343-08-1
• EC Number: 000-000-0
• MDL Number: MFCD01074641
• Beilstein Number: 1736080
• PubChem SID: 162042023
• PubChem CID: 351064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9633049
• LogD (pH = 7.4): 1.9482696
• Log P: 1.9635
• Molar Refractivity: 33.9135 cm^3
• Polarizability: 15.003329 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.84498

PROPERTIES

Physical Property

• Melting Point: 85-90°C; 88-90°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• 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: 97%