(acetyloxy)({[bis(acetyloxy)boranyl]oxy})boranyl acetate

• ChemBase ID: 143548
• Molecular Formular: C8H12B2O9
• Molecular Mass: 273.79748
• Monoisotopic Mass: 274.06674276
• SMILES: B(OB(OC(=O)C)OC(=O)C)(OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OB(OC(=O)C)OB(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C8H12B2O9/c1-5(11)15-9(16-6(2)12)19-10(17-7(3)13)18-8(4)14/h1-4H3
• InChIKey: ZMJHYNIVOZEJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)({[bis(acetyloxy)boranyl]oxy})boranyl acetate
• IUPAC Traditional name: (acetyloxy)({[bis(acetyloxy)boranyl]oxy})boranyl acetate
• Synonyms: Pyroboron tetraacetate; Tetraacetyl diborate; Tetraacetoxy diboroxane

Database IDs

• CAS Number: 5187-37-1
• MDL Number: MFCD00015631
• PubChem SID: 162237766
• PubChem CID: 5326258

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2444
• LogD (pH = 7.4): 2.2444
• Log P: 2.2444
• Molar Refractivity: 48.2146 cm^3
• Polarizability: 23.509136 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150 °C

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12B2O9

DETAILS

Sigma Aldrich - 730440

Packaging
5, 25 g in glass bottle