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

• ChemBase ID: 141488
• Molecular Formular: C14H17BO2
• Molecular Mass: 228.09458
• Monoisotopic Mass: 228.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C#Cc1ccccc1
• InChI: InChI=1S/C14H17BO2/c1-13(2)14(3,4)17-15(16-13)11-10-12-8-6-5-7-9-12/h5-9H,1-4H3
• InChIKey: VEIORNIWTVJLCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-phenylethynyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(phenylethynyl)-1,3,2-dioxaborolane; 2-Phenyl-1-ethynylboronic acid pinacol ester; 4,4,5,5-四甲基-2-(苯基乙炔基)-1,3,2-二氧杂硼烷; 2-苯基-1-乙炔基硼酸频哪醇酯

Database IDs

• CAS Number: 159087-45-3
• MDL Number: MFCD09842761
• PubChem SID: 162235722
• PubChem CID: 11736311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.305
• LogD (pH = 7.4): 4.305
• Log P: 4.305
• Molar Refractivity: 59.8861 cm^3
• Polarizability: 26.610817 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-68 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C14H17BO2

DETAILS

Sigma Aldrich - 686808

Packaging
1 g in glass bottle