2-[2-(cyclobutylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64991
• Molecular Formular: C18H27BO4
• Molecular Mass: 318.21558
• Monoisotopic Mass: 318.20023974
• SMILES: c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CCC1
• Canonical SMILES: COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CCC1
• InChI: InChI=1S/C18H27BO4/c1-17(2)18(3,4)23-19(22-17)16-14(20-5)10-7-11-15(16)21-12-13-8-6-9-13/h7,10-11,13H,6,8-9,12H2,1-5H3
• InChIKey: DWMOBGHHUVYDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclobutylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(cyclobutylmethoxy)-6-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cyclobutylmethoxy-6-methoxyphenylboronic acid pinacol ester

Database IDs

• CAS Number: 1204580-86-8
• MDL Number: MFCD13152004
• PubChem SID: 162030730
• PubChem CID: 56923634

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5012
• LogD (pH = 7.4): 4.5012
• Log P: 4.5012
• Molar Refractivity: 85.1825 cm^3
• Polarizability: 35.674404 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%