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

• ChemBase ID: 297922
• 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)COC=O
• Canonical SMILES: O=COCc1ccc(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)20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)15-25-16-24/h7-14,16H,15H2,1-4H3
• InChIKey: AISCLUKUFLFNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)methyl formate
• IUPAC Traditional name: (4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}phenyl)methyl formate
• Synonyms: 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylethynyl]benzoic acid methyl ester; 4-[4-(Methoxycarbonyl)phenylethynyl]benzeneboronic acid pinacol ester; 4-[4-(甲氧基羰基)苯乙炔基]苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294527
• PubChem SID: 180683453
• PubChem CID: 73995283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3798
• LogD (pH = 7.4): 5.3798
• Log P: 5.3798
• Molar Refractivity: 95.0266 cm^3
• Polarizability: 40.604362 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%