2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane

• ChemBase ID: 294994
• Molecular Formular: C12H16BNO2
• Molecular Mass: 217.07194
• Monoisotopic Mass: 217.12740916
• SMILES: B1(OCCNCCO1)/C=C/c1ccccc1
• Canonical SMILES: N1CCOB(OCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H16BNO2/c1-2-4-12(5-3-1)6-7-13-15-10-8-14-9-11-16-13/h1-7,14H,8-11H2/b7-6+
• InChIKey: FYJQNZMVWCSWMH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane
• Synonyms: beta-Styrylboronic acid diethanolamine ester; β-苯乙烯基硼酸二乙醇胺酯

Database IDs

• CAS Number: 411222-52-1
• EC Number: 000-000-0
• MDL Number: MFCD03788729
• PubChem SID: 180680525
• PubChem CID: 22572024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.014336187
• LogD (pH = 7.4): 1.65188
• Log P: 3.2709
• Molar Refractivity: 60.1 cm^3
• Polarizability: 25.394602 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 99%