[4-(4-propoxybutyl)phenyl]boronic acid

• ChemBase ID: 298334
• Molecular Formular: C13H21BO3
• Molecular Mass: 236.11504
• Monoisotopic Mass: 236.15837493
• SMILES: B(c1ccc(cc1)CCCCOCCC)(O)O
• Canonical SMILES: CCCOCCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H21BO3/c1-2-10-17-11-4-3-5-12-6-8-13(9-7-12)14(15)16/h6-9,15-16H,2-5,10-11H2,1H3
• InChIKey: HZIZOEJRZPEPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-propoxybutyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-propoxybutyl)phenylboronic acid
• Synonyms: 4-n-Heptyloxybenzeneboronic acid; 4-正庚基苯硼酸

Database IDs

• CAS Number: 136370-19-9
• MDL Number: MFCD04039169
• PubChem SID: 180683865
• PubChem CID: 73995502

CALCULATED PROPERTIES

• Acid pKa: 8.848685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2380066
• LogD (pH = 7.4): 3.2230942
• Log P: 3.2382
• Molar Refractivity: 65.4002 cm^3
• Polarizability: 27.040121 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%