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

• ChemBase ID: 291269
• Molecular Formular: C13H18BBrO2S
• Molecular Mass: 329.06082
• Monoisotopic Mass: 328.03039322
• SMILES: CC1(C)C(C)(C)OB(c2cc(SC)cc(Br)c2)O1
• Canonical SMILES: CSc1cc(Br)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BBrO2S/c1-12(2)13(3,4)17-14(16-12)9-6-10(15)8-11(7-9)18-5/h6-8H,1-5H3
• InChIKey: WPCGZCGXKQLVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(methylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-bromo-5-(methylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Bromo-5-(methylthio)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1256359-20-2
• MDL Number: MFCD16618966
• PubChem SID: 180676800
• PubChem CID: 53217130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3475
• LogD (pH = 7.4): 5.3475
• Log P: 5.3475
• Molar Refractivity: 76.0948 cm^3
• Polarizability: 31.60048 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%