2-(5-chloropent-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 140607
• Molecular Formular: C11H18BClO2
• Molecular Mass: 228.52342
• Monoisotopic Mass: 228.1088379
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CCCCCl
• Canonical SMILES: ClCCCC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BClO2/c1-10(2)11(3,4)15-12(14-10)8-6-5-7-9-13/h5,7,9H2,1-4H3
• InChIKey: QHWSHBYUQAXFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropent-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-chloropent-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(5-Chloropent-1-ynyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane; 2-(5-Chloropent-1-ynyl)boronic acid pinacol ester; 5-Chloro-1-pentynyl-1-boronic acid pinacol ester; 2-(5-氯戊-1-炔基)硼酸频哪醇酯; 2-(5-氯戊-1-炔基)-4,4,5,5-四甲基-(1,3,2)二氧杂环硼戊烷; 5-氯-1-戊炔基-1-硼酸频哪醇酯

Database IDs

• MDL Number: MFCD09038441
• PubChem SID: 24884861; 162234849
• PubChem CID: 14927833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.88
• LogD (pH = 7.4): 3.88
• Log P: 3.88
• Molar Refractivity: 56.9043 cm^3
• Polarizability: 24.353619 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.0422 g/mL at 25 °C
• Refractive Index: n20/D 1.4719

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18BClO2

DETAILS

Sigma Aldrich - 676640

Packaging
1, 5 g in glass bottle