2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 309606
• Molecular Formular: C8H13BO2
• Molecular Mass: 151.99862
• Monoisotopic Mass: 152.10086006
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#C
• Canonical SMILES: C#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C8H13BO2/c1-6-9-10-7(2,3)8(4,5)11-9/h1H,2-5H3
• InChIKey: ZEOXJIIUMORBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-ethynyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 347389-74-6
• MDL Number: MFCD13182122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4996
• LogD (pH = 7.4): 2.4996
• Log P: 2.4996
• Molar Refractivity: 37.2218 cm^3
• Polarizability: 17.006094 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%