[2,4,6-tris(propan-2-yl)phenyl]boronic acid

• ChemBase ID: 143570
• Molecular Formular: C15H25BO2
• Molecular Mass: 248.1688
• Monoisotopic Mass: 248.19476044
• SMILES: B(c1c(cc(cc1C(C)C)C(C)C)C(C)C)(O)O
• Canonical SMILES: CC(c1cc(cc(c1B(O)O)C(C)C)C(C)C)C
• InChI: InChI=1S/C15H25BO2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11,17-18H,1-6H3
• InChIKey: FGFYEKLWZBTLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4,6-tris(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2,4,6-triisopropylphenylboronic acid
• Synonyms: 2,4,6-Triisopropylbenzeneboronic acid; 2,4,6-Triisopropylphenylboronic acid; 2,4,6-Triisopropylphenylboronic acid; 2,4,6-Triisopropylbenzeneboronic acid; 2,4,6-三异丙基苯硼酸

Database IDs

• CAS Number: 154549-38-9
• MDL Number: MFCD02683099
• PubChem SID: 162237788
• PubChem CID: 15153544

CALCULATED PROPERTIES

• Acid pKa: 8.910803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2216325
• LogD (pH = 7.4): 5.208677
• Log P: 5.2218
• Molar Refractivity: 73.1759 cm^3
• Polarizability: 29.898407 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167-172 °C; ca 165°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H25BO2

DETAILS

Sigma Aldrich - 735051

Packaging
1, 5 g in glass bottle