2-(2-butoxy-6-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64990
• Molecular Formular: C17H27BO4
• Molecular Mass: 306.20488
• Monoisotopic Mass: 306.20023974
• SMILES: c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCCCC
• Canonical SMILES: CCCCOc1cccc(c1B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C17H27BO4/c1-7-8-12-20-14-11-9-10-13(19-6)15(14)18-21-16(2,3)17(4,5)22-18/h9-11H,7-8,12H2,1-6H3
• InChIKey: XDXFPKREMSPIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butoxy-6-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-butoxy-6-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(n-Butoxy)-6-methoxyphenylboronic acid pinacol ester

Database IDs

• CAS Number: 1204580-83-5
• MDL Number: MFCD13152003
• PubChem SID: 162030729
• PubChem CID: 56923636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6024
• LogD (pH = 7.4): 4.6024
• Log P: 4.6024
• Molar Refractivity: 82.5131 cm^3
• Polarizability: 34.561733 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%