4,4,5,5-tetramethyl-2-(2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane

• ChemBase ID: 140554
• Molecular Formular: C10H19BO2
• Molecular Mass: 182.06766
• Monoisotopic Mass: 182.14781025
• SMILES: B1(OC(C(O1)(C)C)(C)C)C=C(C)C
• Canonical SMILES: CC(=CB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C10H19BO2/c1-8(2)7-11-12-9(3,4)10(5,6)13-11/h7H,1-6H3
• InChIKey: LWXHOCHDERDUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-(2-methylprop-1-en-1-yl)-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-(2-methyl-1-propenyl)-1,3,2-dioxaborolane; 2,2-Dimethylethenylboronic acid pinacol ester; 2-Methyl-1-propenylboronic acid pinacol ester; 4,4,5,5-TetraMethyl-2-(2-Methylprop-1-en-1-yl)-1,3,2-dioxaborolan; 2,2-二甲基乙烯基硼酸频哪醇酯; 2-甲基-1-丙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 126689-00-7
• MDL Number: MFCD09842762
• PubChem SID: 162234798
• PubChem CID: 15148447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3239
• LogD (pH = 7.4): 3.3239
• Log P: 3.3239
• Molar Refractivity: 49.6766 cm^3
• Polarizability: 21.554663 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: 0.8879 g/mL at 25 °C
• Refractive Index: n20/D 1.4422

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+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H19BO2

DETAILS

Sigma Aldrich - 686875

Packaging
1, 5 g in glass bottle