3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl acetate

• ChemBase ID: 297933
• Molecular Formular: C20H23BO4
• Molecular Mass: 338.20522
• Monoisotopic Mass: 338.16893962
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)c1cccc(c1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cccc(c1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H23BO4/c1-14(22)23-18-8-6-7-16(13-18)15-9-11-17(12-10-15)21-24-19(2,3)20(4,5)25-21/h6-13H,1-5H3
• InChIKey: IEMVGMLEYGCLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl acetate
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl acetate
• Synonyms: 4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)biphenyl-3-carboxylic acid methyl ester; 4-(3-Methoxycarbonylphenyl)benzeneboronic acid pinacol ester; 3'-(Methoxycarbonyl)biphenyl-4-boronic acid pinacol ester; 3'-(甲氧基羰基)联苯-4-硼酸频哪酯

Database IDs

• MDL Number: MFCD16294535
• PubChem SID: 180683464
• PubChem CID: 73995287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0837
• LogD (pH = 7.4): 5.0837
• Log P: 5.0837
• Molar Refractivity: 91.9817 cm^3
• Polarizability: 39.39947 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%