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

• ChemBase ID: 296600
• Molecular Formular: C15H21BO2
• Molecular Mass: 244.13704
• Monoisotopic Mass: 244.16346031
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO2/c1-12-7-6-8-13(11-12)9-10-16-17-14(2,3)15(4,5)18-16/h6-11H,1-5H3/b10-9+
• InChIKey: RYYOODZZGKJVFR-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12546181
• PubChem SID: 180682131
• PubChem CID: 73554487

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: 29.3319 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 114°C/0.3mm
• Refractive Index: 1.5235

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%