2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane

• ChemBase ID: 295033
• Molecular Formular: C18H22BNO2
• Molecular Mass: 295.18378
• Monoisotopic Mass: 295.17435935
• SMILES: B1(OCCNCCO1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: N1CCOB(OCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H22BNO2/c1-3-7-16(8-4-1)18(17-9-5-2-6-10-17)15-19-21-13-11-20-12-14-22-19/h1-10,18,20H,11-15H2
• InChIKey: ZHURKSONLXTDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(2,2-diphenylethyl)-1,3,6,2-dioxazaborocane
• Synonyms: 2,2-Diphenylethylboronic acid diethanolamine ester; 2,2-联苯基-1-乙基硼酸 二乙醇胺 酯

Database IDs

• CAS Number: 608534-43-6
• MDL Number: MFCD03788754
• PubChem SID: 180680564
• PubChem CID: 24208879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1780487
• LogD (pH = 7.4): 2.8151543
• Log P: 4.4352
• Molar Refractivity: 84.5691 cm^3
• Polarizability: 35.103024 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-191°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%