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

• ChemBase ID: 300353
• Molecular Formular: C16H19BO2S
• Molecular Mass: 286.19686
• Monoisotopic Mass: 286.11988125
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(s1)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C16H19BO2S/c1-15(2)16(3,4)19-17(18-15)14-11-10-13(20-14)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: BOTJOCNWKJVWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(5-phenylthiophen-2-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(5-phenylthiophen-2-yl)-1,3,2-dioxaborolane
• Synonyms: 5-Phenylthiophene-2-boronic acid pinacol ester

Database IDs

• CAS Number: 459409-74-6
• MDL Number: MFCD08063141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9247
• LogD (pH = 7.4): 4.9247
• Log P: 4.9247
• Molar Refractivity: 76.8991 cm^3
• Polarizability: 33.653435 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%