4,4,5,5-tetramethyl-2-(2-phenylpropyl)-1,3,2-dioxaborolane

• ChemBase ID: 296359
• Molecular Formular: C15H23BO2
• Molecular Mass: 246.15292
• Monoisotopic Mass: 246.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)CC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BO2/c1-12(13-9-7-6-8-10-13)11-16-17-14(2,3)15(4,5)18-16/h6-10,12H,11H2,1-5H3
• InChIKey: GTZNZJQZUWIDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-phenylpropyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-phenylpropyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-phenylpropyl)-1,3,2-dioxaborolane; 2-Phenyl-1-propylboronic acid pinacol ester; 2-苯-1-丙酸硼酸频哪酯

Database IDs

• CAS Number: 280559-30-0
• MDL Number: MFCD09953475
• PubChem SID: 180681890
• PubChem CID: 46739058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5829
• LogD (pH = 7.4): 4.5829
• Log P: 4.5829
• Molar Refractivity: 69.8637 cm^3
• Polarizability: 29.491615 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• TSCA Listed: 否

Product Information

• Purity: 97%