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

• ChemBase ID: 135818
• Molecular Formular: C4H9BClO2
• Molecular Mass: 135.37706
• Monoisotopic Mass: 135.03841261
• SMILES: [BH-]([O+]1CCOCC1)Cl
• Canonical SMILES: Cl[BH-][O+]1CCOCC1
• InChI: InChI=1S/C4H10BClO2/c6-5-8-3-1-7-2-4-8/h1-5H2
• InChIKey: XADLEGKXKDPOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(1,4-dioxan-1-ium-1-yl)boranuide
• IUPAC Traditional name: chloro(1,4-dioxan-1-ium-1-yl)boranuide
• Synonyms: mono-Chloroborane dioxane complex; 单氯硼烷二氧杂环己烷络合物

Database IDs

• CAS Number: 235420-96-9
• MDL Number: MFCD03427169
• PubChem SID: 162230089; 24879507
• PubChem CID: 71309427

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2191
• LogD (pH = 7.4): -1.2191
• Log P: -1.2191
• Molar Refractivity: 41.3191 cm^3
• Polarizability: 14.371455 Å^3
• Polar Surface Area: 22.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1 °C; 34 °F

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3286
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-34-40
• Safety Statements: 16-23-26-33-36/37/39-45
• RID/ADR: UN 3286 3/PG 2

Product Information

• Concentration: 2.5 M in methylene chloride
• Empirical Formula (Hill Notation): C4H10BClO2

DETAILS

Sigma Aldrich - 555967

Application
Can readily substitute for common hydroborating reagents such as BH3 · THF and BMS.1,2,3