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

• ChemBase ID: 297924
• Molecular Formular: C14H17BO2
• Molecular Mass: 228.09458
• Monoisotopic Mass: 228.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C#C
• Canonical SMILES: C#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BO2/c1-6-11-8-7-9-12(10-11)15-16-13(2,3)14(4,5)17-15/h1,7-10H,2-5H3
• InChIKey: SJDFLZSEQGKSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16294529
• PubChem SID: 180683455
• PubChem CID: 57416900

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: 26.590794 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%