dichloro(1,4-dioxan-1-ium-1-yl)boranuide

• ChemBase ID: 139517
• Molecular Formular: C4H8BCl2O2
• Molecular Mass: 169.82212
• Monoisotopic Mass: 168.99944026
• SMILES: [B-]([O+]1CCOCC1)(Cl)Cl
• Canonical SMILES: Cl[B-]([O+]1CCOCC1)Cl
• InChI: InChI=1S/C4H9BCl2O2/c6-5(7)9-3-1-8-2-4-9/h5H,1-4H2
• InChIKey: RCKKTUSYECYDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(1,4-dioxan-1-ium-1-yl)boranuide
• IUPAC Traditional name: dichloro(1,4-dioxan-1-ium-1-yl)boranuide
• Synonyms: Dichloroborane dioxane complex solution; 二氯硼烷二氧六环 溶液

Database IDs

• CAS Number: 252265-33-1
• MDL Number: MFCD03427168
• PubChem SID: 162233765; 24879506
• PubChem CID: 16217147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2586
• LogD (pH = 7.4): -0.2586
• Log P: -0.2586
• Molar Refractivity: 46.6554 cm^3
• Polarizability: 16.234306 Å^3
• Polar Surface Area: 22.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 1.321 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 3 M in methylene chloride
• Linear Formula: C4H8O2 · BHCl2

DETAILS

Sigma Aldrich - 555959

Application
Can readily substitute for common hydroborating reagents such as BH3 · THF and BMS.3,4,2
Reactant for:
• Hydroboration reactions1
• Preparation of alkenyl- and alkylboronic acids2
Packaging
25 mL in Sure/Seal™