dibutyl phenylboronate

• ChemBase ID: 77165
• Molecular Formular: C14H23BO2
• Molecular Mass: 234.14222
• Monoisotopic Mass: 234.17911038
• SMILES: B(c1ccccc1)(OCCCC)OCCCC
• Canonical SMILES: CCCCOB(c1ccccc1)OCCCC
• InChI: InChI=1S/C14H23BO2/c1-3-5-12-16-15(17-13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: AXCXNCAUYZRGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl phenylboronate
• IUPAC Traditional name: dibutyl phenylboronate
• Synonyms: Di-n-butoxyborylbenzene

Database IDs

• MDL Number: MFCD06796334
• PubChem SID: 162042039
• PubChem CID: 352517

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5104
• LogD (pH = 7.4): 5.5104
• Log P: 5.5104
• Molar Refractivity: 67.3153 cm^3
• Polarizability: 28.445496 Å^3
• Polar Surface Area: 18.46 Å^2