4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane

• ChemBase ID: 77166
• Molecular Formular: C12H17BO2
• Molecular Mass: 204.07318
• Monoisotopic Mass: 204.13216018
• SMILES: B1(c2ccccc2)OC(CC(O1)(C)C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C12H17BO2/c1-10-9-12(2,3)15-13(14-10)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
• InChIKey: QTHVGJPLXHEIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-2-phenyl-1,3,2-dioxaborinane
• Synonyms: Benzeneboronic acid hexylene glycol cyclic ester

Database IDs

• MDL Number: MFCD08436975
• PubChem SID: 162042040
• PubChem CID: 13828416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8743
• LogD (pH = 7.4): 3.8743
• Log P: 3.8743
• Molar Refractivity: 55.9403 cm^3
• Polarizability: 24.014853 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true