2-(3-bromo-5-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290772
• Molecular Formular: C16H24BBrO3
• Molecular Mass: 355.07496
• Monoisotopic Mass: 354.10018703
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCCCC)cc(Br)c2)O1
• Canonical SMILES: CCCCOc1cc(cc(c1)Br)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BBrO3/c1-6-7-8-19-14-10-12(9-13(18)11-14)17-20-15(2,3)16(4,5)21-17/h9-11H,6-8H2,1-5H3
• InChIKey: KXZBSOUMYLRMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-5-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-bromo-5-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Bromo-5-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1218790-35-2
• PubChem SID: 180676303
• PubChem CID: 46739684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6469
• LogD (pH = 7.4): 5.6469
• Log P: 5.6469
• Molar Refractivity: 83.6727 cm^3
• Polarizability: 34.75854 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%