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

• ChemBase ID: 32757
• Molecular Formular: C13H19BO2S
• Molecular Mass: 250.16476
• Monoisotopic Mass: 250.11988125
• SMILES: c1(cc(ccc1)SC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CSc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-7-6-8-11(9-10)17-5/h6-9H,1-5H3
• InChIKey: SVJUVGVKTGZKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(methylsulfanyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 3-(Methylthio)phenylboronic acid pinacolate

Database IDs

• CAS Number: 710348-63-3
• MDL Number: MFCD05155220
• PubChem SID: 160996064
• PubChem CID: 44754769

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: 28.893938 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%