4,4,5,5-tetramethyl-2-[2-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 289237
• Molecular Formular: C13H19BO2S
• Molecular Mass: 250.16476
• Monoisotopic Mass: 250.11988125
• SMILES: CSc1ccccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CSc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-8-6-7-9-11(10)17-5/h6-9H,1-5H3
• InChIKey: SLJWZEVOGXSTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-(methylthio)phenyl)-1,3,2-dioxaborolane; 2-METHYLSULFANYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 1072945-09-5
• MDL Number: MFCD05155219
• PubChem SID: 180674768
• PubChem CID: 17750272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5557
• LogD (pH = 7.4): 4.5557
• Log P: 4.5557
• Molar Refractivity: 68.472 cm^3
• Polarizability: 28.897434 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%