6-butyl-2-phenyl-1,3,6,2-dioxazaborocane

• ChemBase ID: 141127
• Molecular Formular: C14H22BNO2
• Molecular Mass: 247.14098
• Monoisotopic Mass: 247.17435935
• SMILES: B1(OCCN(CCO1)CCCC)c1ccccc1
• Canonical SMILES: CCCCN1CCOB(OCC1)c1ccccc1
• InChI: InChI=1S/C14H22BNO2/c1-2-3-9-16-10-12-17-15(18-13-11-16)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
• InChIKey: XBJLGTGASXIEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-phenyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 6-butyl-2-phenyl-1,3,6,2-dioxazaborocane
• Synonyms: 6-Butyl-2-phenyl-1,3,6,2-dioxazaborocane; Phenylboronic acid N-butyldiethanolamine ester; 苯硼酸N-丁基二乙醇胺酯

Database IDs

• CAS Number: 84549-45-1
• MDL Number: MFCD09265135
• PubChem SID: 162235362; 24885566
• PubChem CID: 16218351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5011952
• LogD (pH = 7.4): 3.301262
• Log P: 4.1043
• Molar Refractivity: 69.4918 cm^3
• Polarizability: 29.228481 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H22BNO2

DETAILS

Sigma Aldrich - 680478

Packaging
1, 10 g in glass bottle