3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 297923
• Molecular Formular: C15H19BO3
• Molecular Mass: 258.12056
• Monoisotopic Mass: 258.14272487
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#CCO
• Canonical SMILES: OCC#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BO3/c1-14(2)15(3,4)19-16(18-14)13-9-7-12(8-10-13)6-5-11-17/h7-10,17H,11H2,1-4H3
• InChIKey: SYRFTFKBNBRKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-propyn-1-ol; 4-(3-Hydroxy-1-propynyl)benzeneboronic acid pinacol ester; 4-(3-羟基-1-丙炔基)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294528
• PubChem SID: 180683454
• PubChem CID: 71306516

CALCULATED PROPERTIES

• Acid pKa: 14.102064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3677
• LogD (pH = 7.4): 3.3676999
• Log P: 3.3677
• Molar Refractivity: 68.1609 cm^3
• Polarizability: 29.03573 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%