4,4,5,5-tetramethyl-2-[(phenylsulfanyl)methyl]-1,3,2-dioxaborolane

• ChemBase ID: 151631
• Molecular Formular: C13H19BO2S
• Molecular Mass: 250.16476
• Monoisotopic Mass: 250.11988125
• SMILES: B1(OC(C(O1)(C)C)(C)C)CSc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)CSc1ccccc1
• InChI: InChI=1S/C13H19BO2S/c1-12(2)13(3,4)16-14(15-12)10-17-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
• InChIKey: DGPGLPBMZOKGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(phenylsulfanyl)methyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(phenylsulfanyl)methyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5,-Tetramethyl-2-phenylsulfanylmethyl-1,3,2-dioxaborolane; 4,4,5,5,-四甲基-2-苯基硫烷基甲基-1,3,2-二氧硼戊环

Database IDs

• CAS Number: 66080-23-7
• MDL Number: MFCD08669621
• PubChem SID: 162245782; 24880425
• PubChem CID: 4680172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.685
• LogD (pH = 7.4): 4.685
• Log P: 4.685
• Molar Refractivity: 68.0933 cm^3
• Polarizability: 28.914051 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-108 °C/0.1 mmHg(lit.)
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5280(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5SCH2BC2O2(CH3)4

DETAILS

Sigma Aldrich - 568155

Packaging
5 g in glass bottle