(4-pentylphenyl)boronic acid

• ChemBase ID: 32883
• Molecular Formular: C11H17BO2
• Molecular Mass: 192.06248
• Monoisotopic Mass: 192.13216018
• SMILES: c1c(ccc(c1)B(O)O)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H17BO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9,13-14H,2-5H2,1H3
• InChIKey: UZRMPSOGFATLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-pentylphenyl)boronic acid
• IUPAC Traditional name: 4-pentylphenylboronic acid
• Synonyms: 4-n-Amylbenzeneboronic acid; 4-n-Pentylphenylboronic acid; 4-n-Pentylbenzeneboronic acid; 4-n-Pentylphenylboronic acid; 4-n-Pentylbenzeneboronic acid; 4-正戊基苯硼酸

Database IDs

• CAS Number: 121219-12-3
• MDL Number: MFCD00995151
• Beilstein Number: 4782754
• PubChem SID: 160996190
• PubChem CID: 4589191

CALCULATED PROPERTIES

• Acid pKa: 8.848772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6920066
• LogD (pH = 7.4): 3.677097
• Log P: 3.6922
• Molar Refractivity: 54.0487 cm^3
• Polarizability: 22.67698 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 97%