bis(propan-2-yl) (2-phenylethynyl)boronate

• ChemBase ID: 87552
• Molecular Formular: C14H19BO2
• Molecular Mass: 230.11046
• Monoisotopic Mass: 230.14781025
• SMILES: B(C#Cc1ccccc1)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OB(OC(C)C)C#Cc1ccccc1)C
• InChI: InChI=1S/C14H19BO2/c1-12(2)16-15(17-13(3)4)11-10-14-8-6-5-7-9-14/h5-9,12-13H,1-4H3
• InChIKey: FECUSGOPAKRSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (2-phenylethynyl)boronate
• IUPAC Traditional name: diisopropyl 2-phenylethynylboronate
• Synonyms: 2-Phenylacetylene-1-boronic acid, diisopropyl ester

Database IDs

• MDL Number: MFCD08741440
• PubChem SID: 162074592
• PubChem CID: 10933269

CALCULATED PROPERTIES

• Molar Refractivity: 62.0759 cm^3
• Polarizability: 27.3486 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0114
• LogD (pH = 7.4): 5.0114
• Log P: 5.0114