[4-(pentyloxy)phenyl]boronic acid

• ChemBase ID: 32885
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: c1(ccc(cc1)OCCCCC)B(O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H17BO3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8,13-14H,2-4,9H2,1H3
• InChIKey: WHFKSJLAGACWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pentyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(pentyloxy)phenylboronic acid
• Synonyms: 4-(n-Pentyloxy)benzeneboronic acid; 4-Pentyloxyphenylboronic acid; 4-n-Pentyloxybenzeneboronic acid; 4-正戊氧基苯硼酸

Database IDs

• CAS Number: 146449-90-3
• MDL Number: MFCD04039035
• PubChem SID: 160996192
• PubChem CID: 4684888

CALCULATED PROPERTIES

• Acid pKa: 8.879171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9906197
• LogD (pH = 7.4): 2.9767017
• Log P: 2.9908
• Molar Refractivity: 55.5413 cm^3
• Polarizability: 23.415272 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 96%; 98%