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

• ChemBase ID: 143057
• Molecular Formular: C20H21BO2
• Molecular Mass: 304.19054
• Monoisotopic Mass: 304.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C20H21BO2/c1-19(2)20(3,4)23-21(22-19)18-14-12-17(13-15-18)11-10-16-8-6-5-7-9-16/h5-9,12-15H,1-4H3
• InChIKey: AAIDERXZGJSORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(4-phenylethynyl-phenyl)-[1,3,2]dioxaborolane; 4-(Phenylethynyl)phenylboronic acid pinacol ester; Diphenylacetylene-4-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(4-phenylethynyl)-1,3,2-dioxaborolane; 4-(Phenylethynyl)benzeneboronic acid pinacol ester; 4,4,5,5-四甲基-2-(4-苯基乙炔基-苯基)-[1,3,2]二氧杂硼烷; 4-(苯基乙炔基)苯硼酸频哪醇酯; 2-(4-苯基乙炔基)苯硼酸频哪酯

Database IDs

• CAS Number: 1190376-20-5
• MDL Number: MFCD16294498
• PubChem SID: 162237280
• PubChem CID: 57416880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8874
• LogD (pH = 7.4): 5.8874
• Log P: 5.8874
• Molar Refractivity: 83.5497 cm^3
• Polarizability: 36.210648 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-100 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H21BO2

DETAILS

Sigma Aldrich - 718491

Packaging
1, 5 g in glass bottle