[2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

• ChemBase ID: 288845
• Molecular Formular: C14H21BO4
• Molecular Mass: 264.12514
• Monoisotopic Mass: 264.15328955
• SMILES: OCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC
• Canonical SMILES: OCc1cc(ccc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-6-7-12(17-5)10(8-11)9-16/h6-8,16H,9H2,1-5H3
• InChIKey: WBEPVYJQWVRDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• IUPAC Traditional name: [2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
• Synonyms: 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol

Database IDs

• CAS Number: 1009303-77-8
• PubChem SID: 180674376
• PubChem CID: 56845242

CALCULATED PROPERTIES

• Acid pKa: 14.523745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8124
• LogD (pH = 7.4): 2.8123999
• Log P: 2.8124
• Molar Refractivity: 68.9922 cm^3
• Polarizability: 28.970665 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%