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

• ChemBase ID: 294606
• Molecular Formular: C14H21BO3
• Molecular Mass: 248.12574
• Monoisotopic Mass: 248.15837493
• SMILES: CC1(C)C(C)(C)OB(Cc2cccc(OC)c2)O1
• Canonical SMILES: COc1cccc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)10-11-7-6-8-12(9-11)16-5/h6-9H,10H2,1-5H3
• InChIKey: PEWMYAHTUICUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Methoxybenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 797762-23-3
• MDL Number: MFCD10698524
• PubChem SID: 180680137
• PubChem CID: 11413960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6034
• LogD (pH = 7.4): 3.6034
• Log P: 3.6034
• Molar Refractivity: 67.1773 cm^3
• Polarizability: 28.378057 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%