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

• ChemBase ID: 142010
• Molecular Formular: C19H29BO2
• Molecular Mass: 300.24336
• Monoisotopic Mass: 300.22606057
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)/C=C/B1OC(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/b15-14+
• InChIKey: ZNSXCABBRJIRGJ-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(E)-2-(4-pentylphenyl)ethenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(E)-2-(4-pentylphenyl)ethenyl]-1,3,2-dioxaborolane
• Synonyms: 2-[2-(4-Pentylphenyl)vinyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(4-Pentylphenyl)vinylboronic acid pinacol ester; 2-[2-(4-戊基苯基)乙烯基]-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 反式-2-(4-戊基苯基)乙烯基硼酸频哪醇酯

Database IDs

• MDL Number: MFCD05865171
• PubChem SID: 24881423; 162236242
• PubChem CID: 16217445

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

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.954 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C19H29BO2

DETAILS

Sigma Aldrich - 592986

Packaging
5, 25 g in glass bottle