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

• ChemBase ID: 811316
• Molecular Formular: C19H29BO2
• Molecular Mass: 300.24336
• Monoisotopic Mass: 300.22606057
• SMILES: O1B(OC(C1(C)C)(C)C)C=Cc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C=CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H29BO2/c1-6-7-8-9-16-10-12-17(13-11-16)14-15-20-21-18(2,3)19(4,5)22-20/h10-15H,6-9H2,1-5H3
• InChIKey: ZNSXCABBRJIRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[2-(4-pentylphenyl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[2-(4-pentylphenyl)ethenyl]-1,3,2-dioxaborolane
• Synonyms: 2-[2-(4-PENTYLPHENYL)VINYL]-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

Database IDs

• CAS Number: 907626-13-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6882
• LogD (pH = 7.4): 6.6882
• Log P: 6.6882
• Molar Refractivity: 88.9348 cm^3
• Polarizability: 36.716545 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%