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

• ChemBase ID: 297932
• Molecular Formular: C20H20BClO2
• Molecular Mass: 338.6356
• Monoisotopic Mass: 338.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H20BClO2/c1-19(2)20(3,4)24-21(23-19)17-11-7-15(8-12-17)5-6-16-9-13-18(22)14-10-16/h7-14H,1-4H3
• InChIKey: JYBZGAZKBBARQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16294534
• PubChem SID: 180683463
• PubChem CID: 57416873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4054
• LogD (pH = 7.4): 6.4054
• Log P: 6.4054
• Molar Refractivity: 88.3545 cm^3
• Polarizability: 38.02559 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%