4,4,5,5-tetramethyl-2-(propa-1,2-dien-1-yl)-1,3,2-dioxaborolane

• ChemBase ID: 140651
• Molecular Formular: C9H15BO2
• Molecular Mass: 166.0252
• Monoisotopic Mass: 166.11651012
• SMILES: B1(OC(C(O1)(C)C)(C)C)C=C=C
• Canonical SMILES: C=C=CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H15BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h7H,1H2,2-5H3
• InChIKey: CJAOMXUZZONOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(propa-1,2-dien-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(propa-1,2-dien-1-yl)-1,3,2-dioxaborolane
• Synonyms: 2-Allenyl-4,4,5,5-tetramethyl(1,3,2)-dioxaborolane; 4,4,5,5-Tetramethyl-2-(1,2-propadienyl)-1,3,2-dioxaborolane; Allenylboronic acid pinacol ester; 2-丙二烯基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 丙二烯硼酸频哪醇酯

Database IDs

• CAS Number: 865350-17-0
• MDL Number: MFCD09265121
• PubChem SID: 24885433; 162234892
• PubChem CID: 11679867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9706
• LogD (pH = 7.4): 2.9706
• Log P: 2.9706
• Molar Refractivity: 44.0028 cm^3
• Polarizability: 19.159174 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °F; 65 °C
• Density: 0.9237 g/mL at 25 °C
• Refractive Index: n20/D 1.459

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H15BO2

DETAILS

Sigma Aldrich - 678554

Packaging
1, 5 g in glass bottle