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

• ChemBase ID: 64992
• Molecular Formular: C20H31BO4
• Molecular Mass: 346.26874
• Monoisotopic Mass: 346.23153987
• SMILES: c1ccc(c(c1OC)B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
• Canonical SMILES: COc1cccc(c1B1OC(C(O1)(C)C)(C)C)OCC1CCCCC1
• InChI: InChI=1S/C20H31BO4/c1-19(2)20(3,4)25-21(24-19)18-16(22-5)12-9-13-17(18)23-14-15-10-7-6-8-11-15/h9,12-13,15H,6-8,10-11,14H2,1-5H3
• InChIKey: OVKBYHAZLAIYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1204580-87-9
• MDL Number: MFCD13152005
• PubChem SID: 162030731
• PubChem CID: 56923635

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2938
• LogD (pH = 7.4): 5.2938
• Log P: 5.2938
• Molar Refractivity: 94.3845 cm^3
• Polarizability: 39.35928 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%