2-{4-[2-(4-methoxyphenyl)ethynyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 297931
• Molecular Formular: C21H23BO3
• Molecular Mass: 334.21652
• Monoisotopic Mass: 334.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H23BO3/c1-20(2)21(3,4)25-22(24-20)18-12-8-16(9-13-18)6-7-17-10-14-19(23-5)15-11-17/h8-15H,1-5H3
• InChIKey: RRYKLXOOBFDYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(4-methoxyphenyl)ethynyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-{4-[2-(4-methoxyphenyl)ethynyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[4-(4-Methoxyphenylethynyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(4-Methoxyphenylethynyl)benzeneboronic acid pinacol ester; 4-(4-甲氧苯基乙炔基)苯硼酸频哪酯

Database IDs

• MDL Number: MFCD16294533
• PubChem SID: 180683462
• PubChem CID: 71306524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6347
• LogD (pH = 7.4): 5.6347
• Log P: 5.6347
• Molar Refractivity: 90.0129 cm^3
• Polarizability: 38.697887 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%