(4-nonylphenyl)boronic acid

• ChemBase ID: 91500
• Molecular Formular: C15H25BO2
• Molecular Mass: 248.1688
• Monoisotopic Mass: 248.19476044
• SMILES: B(c1ccc(cc1)CCCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H25BO2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13,17-18H,2-9H2,1H3
• InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nonylphenyl)boronic acid
• IUPAC Traditional name: 4-nonylphenylboronic acid
• Synonyms: 1-Borono-4-(non-1-yl)benzene; 4-(Non-1-yl)benzeneboronic acid; 4-n-Nonylbenzeneboronic acid; 4-正壬基苯己硼酸

Database IDs

• CAS Number: 256383-45-6
• EC Number: 000-000-0
• MDL Number: MFCD02093070
• Beilstein Number: 8215118
• PubChem SID: 162078199
• PubChem CID: 4589192

CALCULATED PROPERTIES

• Acid pKa: 8.848772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2772064
• LogD (pH = 7.4): 5.262297
• Log P: 5.2774
• Molar Refractivity: 72.4527 cm^3
• Polarizability: 30.06066 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-85°C; 82-85°C

Safety Information

• Storage Warning: Irritant/Store/Cold/Store under Argon
• 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: 98+%