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

• ChemBase ID: 296584
• Molecular Formular: C15H23BO2
• Molecular Mass: 246.15292
• Monoisotopic Mass: 246.17911038
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)CCCc1ccccc1
• InChI: InChI=1S/C15H23BO2/c1-14(2)15(3,4)18-16(17-14)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,8,11-12H2,1-4H3
• InChIKey: HRZOKAQQKKQUME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 329685-40-7
• MDL Number: MFCD09953505
• PubChem SID: 180682115
• PubChem CID: 15605871

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6487
• LogD (pH = 7.4): 4.6487
• Log P: 4.6487
• Molar Refractivity: 69.9161 cm^3
• Polarizability: 29.492357 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%