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

• ChemBase ID: 141002
• Molecular Formular: C11H19BO2
• Molecular Mass: 194.07836
• Monoisotopic Mass: 194.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CCCC
• Canonical SMILES: CCCC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BO2/c1-6-7-8-9-12-13-10(2,3)11(4,5)14-12/h6-7H2,1-5H3
• InChIKey: RXNSNUUTGWELNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(pent-1-yn-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(pent-1-yn-1-yl)-1,3,2-dioxaborolane
• Synonyms: 2-(1-Pentynyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-Pentynylboronic acid pinacol ester; 2-(1-戊炔基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 1-戊炔基硼酸频哪醇酯

Database IDs

• CAS Number: 634196-62-6
• MDL Number: MFCD09842763
• PubChem SID: 162235238
• PubChem CID: 46739052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8804
• LogD (pH = 7.4): 3.8804
• Log P: 3.8804
• Molar Refractivity: 51.9246 cm^3
• Polarizability: 22.535524 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-72 °C/0.09 mmHg
• Flash Point: 154.4 °F; 68 °C
• Density: 0.9057 g/mL at 25 °C
• Refractive Index: n20/D 1.4479

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: 90%
• Empirical Formula (Hill Notation): C11H19BO2

DETAILS

Sigma Aldrich - 687219

Packaging
1 g in glass bottle