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

• ChemBase ID: 295036
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: B1(OCCNCCO1)CCc1ccccc1
• Canonical SMILES: N1CCOB(OCC1)CCc1ccccc1
• InChI: InChI=1S/C12H18BNO2/c1-2-4-12(5-3-1)6-7-13-15-10-8-14-9-11-16-13/h1-5,14H,6-11H2
• InChIKey: NYYNBCZSIYCXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(2-phenylethyl)-1,3,6,2-dioxazaborocane
• Synonyms: 2-Phenylethyl-1-boronic acid diethanolamine ester; 2-苯基乙基-1-硼酸 二乙醇胺 酯

Database IDs

• CAS Number: 4848-04-8
• MDL Number: MFCD03788757
• PubChem SID: 180680567
• PubChem CID: 24208882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36965135
• LogD (pH = 7.4): 1.2674541
• Log P: 2.8875
• Molar Refractivity: 59.9255 cm^3
• Polarizability: 25.478172 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98+%