4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane

• ChemBase ID: 309743
• Molecular Formular: C12H15BO2S
• Molecular Mass: 234.1223
• Monoisotopic Mass: 234.08858112
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#Cc1sccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C#Cc1cccs1
• InChI: InChI=1S/C12H15BO2S/c1-11(2)12(3,4)15-13(14-11)8-7-10-6-5-9-16-10/h5-6,9H,1-4H3
• InChIKey: AXPMFQSZPYQNEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-tetramethyl-2-(2-thienylethynyl)-1,3,2-dioxaborolane

Database IDs

• MDL Number: MFCD19982741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1276
• LogD (pH = 7.4): 4.1276
• Log P: 4.1276
• Molar Refractivity: 56.776 cm^3
• Polarizability: 25.249224 Å^3
• Polar Surface Area: 18.46 Å^2