methyl 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}benzoate

• ChemBase ID: 300311
• Molecular Formular: C22H23BO4
• Molecular Mass: 362.22662
• Monoisotopic Mass: 362.16893962
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C#Cc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C22H23BO4/c1-21(2)22(3,4)27-23(26-21)19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)20(24)25-5/h8-15H,1-5H3
• InChIKey: SGGJQXOMPWFXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}benzoate
• IUPAC Traditional name: methyl 4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}benzoate
• Synonyms: 4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylethynyl]-benzoic acid methyl ester; 4-(2-[4-(Methoxycarbonyl)phenyl]ethynyl)benzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD16294527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.035
• LogD (pH = 7.4): 6.035
• Log P: 6.035
• Molar Refractivity: 95.575 cm^3
• Polarizability: 40.580692 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%