5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane

• ChemBase ID: 810374
• Molecular Formular: C13H15BO2
• Molecular Mass: 214.068
• Monoisotopic Mass: 214.11651012
• SMILES: O1B(OCC(C1)(C)C)C#Cc1ccccc1
• Canonical SMILES: CC1(C)COB(OC1)C#Cc1ccccc1
• InChI: InChI=1S/C13H15BO2/c1-13(2)10-15-14(16-11-13)9-8-12-6-4-3-5-7-12/h3-7H,10-11H2,1-2H3
• InChIKey: KOWSGGOZLNVQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(2-phenylethynyl)-1,3,2-dioxaborinane
• Synonyms: 5,5-DIMETHYL-2-(PHENYLETHYNYL)-1,3,2-DIOXABORINANE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4824
• LogD (pH = 7.4): 4.4824
• Log P: 4.4824
• Molar Refractivity: 55.3968 cm^3
• Polarizability: 24.765327 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%