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

• ChemBase ID: 290743
• Molecular Formular: C16H24BBrO3
• Molecular Mass: 355.07496
• Monoisotopic Mass: 354.10018703
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC(C)C)cc(Br)c2)O1
• Canonical SMILES: CC(COc1cc(Br)cc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H24BBrO3/c1-11(2)10-19-14-8-12(7-13(18)9-14)17-20-15(3,4)16(5,6)21-17/h7-9,11H,10H2,1-6H3
• InChIKey: VVMZHSGGZYYKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218789-48-0
• PubChem SID: 180676274
• PubChem CID: 46739681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6534
• LogD (pH = 7.4): 5.6534
• Log P: 5.6534
• Molar Refractivity: 83.5433 cm^3
• Polarizability: 34.75853 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%