2-hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 141287
• Molecular Formular: C12H25BO2
• Molecular Mass: 212.1367
• Monoisotopic Mass: 212.19476044
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCCCC
• Canonical SMILES: CCCCCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H25BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h6-10H2,1-5H3
• InChIKey: LDPMCSWZEGKWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Hexylboronic acid pinacol ester; 2-n-Hexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-Hexylboronic acid pinacol ester; 2-己基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 己基硼酸频哪酯

Database IDs

• CAS Number: 86308-26-1
• MDL Number: MFCD08457665
• PubChem SID: 24885170; 162235521
• PubChem CID: 10921795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2241
• LogD (pH = 7.4): 4.2241
• Log P: 4.2241
• Molar Refractivity: 59.0231 cm^3
• Polarizability: 25.48201 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Density: 1.167; 1.167 g/mL at 25 °C
• Refractive Index: 1.426; n20/D 1.426

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H13(C6H12BO2)(CH3)4

DETAILS

Sigma Aldrich - 673668

Packaging
1, 10 g in glass bottle