4,4,5,5-tetramethyl-2-(prop-1-yn-1-yl)-1,3,2-dioxaborolane

• ChemBase ID: 309610
• Molecular Formular: C9H15BO2
• Molecular Mass: 166.0252
• Monoisotopic Mass: 166.11651012
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CC
• Canonical SMILES: CC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H15BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h1-5H3
• InChIKey: FDQYQNRFYLSJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(prop-1-yn-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(prop-1-yn-1-yl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-tetramethyl-2-(1-propyn-1-yl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 347389-75-7
• MDL Number: MFCD13182123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0878
• LogD (pH = 7.4): 3.0878
• Log P: 3.0878
• Molar Refractivity: 42.7226 cm^3
• Polarizability: 18.848543 Å^3
• Polar Surface Area: 18.46 Å^2