4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane

• ChemBase ID: 295028
• Molecular Formular: C15H21BO2
• Molecular Mass: 244.13704
• Monoisotopic Mass: 244.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO2/c1-12-6-8-13(9-7-12)10-11-16-17-14(2,3)15(4,5)18-16/h6-11H,1-5H3/b11-10+
• InChIKey: HHBWKASJNTZJLB-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,2-dioxaborolane
• Synonyms: 4-Methyl-beta-styrylboronic acid pinacol ester; 4-甲基-β-苯乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 149777-84-4
• MDL Number: MFCD03788749
• Beilstein Number: 7204616
• PubChem SID: 180680559
• PubChem CID: 11042960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.103
• LogD (pH = 7.4): 5.103
• Log P: 5.103
• Molar Refractivity: 70.5308 cm^3
• Polarizability: 29.33155 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-58°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%