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

• ChemBase ID: 143147
• Molecular Formular: C15H23BO3
• Molecular Mass: 262.15232
• Monoisotopic Mass: 262.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(C)(C)O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)C(O)(C)C
• InChI: InChI=1S/C15H23BO3/c1-13(2,17)11-8-7-9-12(10-11)16-18-14(3,4)15(5,6)19-16/h7-10,17H,1-6H3
• InChIKey: NNPQWBXXZHNLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
• Synonyms: 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-ol; 3-(2-Hydroxy-2-propanyl)phenylboronic acid pinacol ester; 2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-ol; 2-(3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基)丙-2-醇; 3-(2-羟基-2-丙基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1309980-11-7
• MDL Number: MFCD12405017
• PubChem SID: 162237369
• PubChem CID: 46738028

CALCULATED PROPERTIES

• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.481872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5564
• LogD (pH = 7.4): 3.5564
• Log P: 3.5564
• Molar Refractivity: 71.586 cm^3
• Polarizability: 30.139797 Å^3

PROPERTIES

Physical Property

• Melting Point: 64-69 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C15H23BO3

DETAILS

Sigma Aldrich - 721387

Packaging
1, 5 g in glass bottle