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

• ChemBase ID: 92146
• Molecular Formular: C15H22BBrO3
• Molecular Mass: 341.04838
• Monoisotopic Mass: 340.08453696
• SMILES: O1C(C(OB1c1ccc(cc1)OCCCBr)(C)C)(C)C
• Canonical SMILES: BrCCCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BBrO3/c1-14(2)15(3,4)20-16(19-14)12-6-8-13(9-7-12)18-11-5-10-17/h6-9H,5,10-11H2,1-4H3
• InChIKey: YSXHRXGAAAOXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[4-(3-Bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(3-Bromopropoxy)benzeneboronic acid, pinacol ester 98%; 2-(4-(3-Bromopropoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 957061-13-1
• MDL Number: MFCD09258657
• PubChem SID: 162078844
• PubChem CID: 44119764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4667
• LogD (pH = 7.4): 4.4667
• Log P: 4.4667
• Molar Refractivity: 79.3685 cm^3
• Polarizability: 32.833736 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%