3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol

• ChemBase ID: 815345
• Molecular Formular: C15H23BO3
• Molecular Mass: 262.15232
• Monoisotopic Mass: 262.174025
• SMILES: C(CCc1cc(ccc1)B1OC(C(O1)(C)C)(C)C)O
• Canonical SMILES: OCCCc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BO3/c1-14(2)15(3,4)19-16(18-14)13-9-5-7-12(11-13)8-6-10-17/h5,7,9,11,17H,6,8,10H2,1-4H3
• InChIKey: LEPVDBSDOYKFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
• IUPAC Traditional name: 3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
• Synonyms: 3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-1-ol

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7131
• LogD (pH = 7.4): 3.7131
• Log P: 3.7131
• Molar Refractivity: 71.885 cm^3
• Polarizability: 30.067865 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%