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

• ChemBase ID: 291271
• Molecular Formular: C15H22BBrO3
• Molecular Mass: 341.04838
• Monoisotopic Mass: 340.08453696
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCCC)cc(Br)c2)O1
• Canonical SMILES: CCCOc1cc(Br)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H22BBrO3/c1-6-7-18-13-9-11(8-12(17)10-13)16-19-14(2,3)15(4,5)20-16/h8-10H,6-7H2,1-5H3
• InChIKey: LRPWJRKNTVJVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-36-3
• MDL Number: MFCD12546585
• PubChem SID: 180676802
• PubChem CID: 46739679

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2506
• LogD (pH = 7.4): 5.2506
• Log P: 5.2506
• Molar Refractivity: 79.0717 cm^3
• Polarizability: 32.929096 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%