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

• ChemBase ID: 290771
• Molecular Formular: C15H22BBrO3
• Molecular Mass: 341.04838
• Monoisotopic Mass: 340.08453696
• SMILES: CC1(C)C(C)(C)OB(c2cc(OC(C)C)cc(Br)c2)O1
• Canonical SMILES: CC(Oc1cc(cc(c1)Br)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H22BBrO3/c1-10(2)18-13-8-11(7-12(17)9-13)16-19-14(3,4)15(5,6)20-16/h7-10H,1-6H3
• InChIKey: SDXSFUDLZJNXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-34-1
• PubChem SID: 180676302
• PubChem CID: 46739680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1951
• LogD (pH = 7.4): 5.1951
• Log P: 5.1951
• Molar Refractivity: 78.9665 cm^3
• Polarizability: 32.928955 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%