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

• ChemBase ID: 290770
• Molecular Formular: C14H20BBrO3
• Molecular Mass: 327.0218
• Monoisotopic Mass: 326.0688869
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC)cc(Br)c2)O1
• Canonical SMILES: CCOc1cc(cc(c1)Br)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BBrO3/c1-6-17-12-8-10(7-11(16)9-12)15-18-13(2,3)14(4,5)19-15/h7-9H,6H2,1-5H3
• InChIKey: JPVRJWZQGKYTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1073339-03-3
• PubChem SID: 180676301
• PubChem CID: 46739678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.782
• LogD (pH = 7.4): 4.782
• Log P: 4.782
• Molar Refractivity: 74.5477 cm^3
• Polarizability: 31.101337 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%