2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 143360
• Molecular Formular: C14H17BO2
• Molecular Mass: 228.09458
• Monoisotopic Mass: 228.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BO2/c1-6-11-7-9-12(10-8-11)15-16-13(2,3)14(4,5)17-15/h1,7-10H,2-5H3
• InChIKey: LOVNTFMVZVIASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Ethynylphenylboronic acid pinacol ester; 2-(4-Ethynylphenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane; 4-Ethynylbenzeneboronic acid pinacol ester; 4-乙炔基苯硼酸频哪醇酯

Database IDs

• CAS Number: 1034287-04-1
• MDL Number: MFCD16294504
• PubChem SID: 162237580
• PubChem CID: 57415690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.082
• LogD (pH = 7.4): 4.082
• Log P: 4.082
• Molar Refractivity: 60.8854 cm^3
• Polarizability: 26.591019 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H17BO2

DETAILS

Sigma Aldrich - 721433

Packaging
1 g in glass bottle