2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane

• ChemBase ID: 295034
• Molecular Formular: C13H18BNO2
• Molecular Mass: 231.09852
• Monoisotopic Mass: 231.14305922
• SMILES: B1(OCCNCCO1)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/B1OCCNCCO1
• InChI: InChI=1S/C13H18BNO2/c1-12-2-4-13(5-3-12)6-7-14-16-10-8-15-9-11-17-14/h2-7,15H,8-11H2,1H3/b7-6+
• InChIKey: CPKXHEJAUDGMRT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-[(E)-2-(4-methylphenyl)ethenyl]-1,3,6,2-dioxazaborocane
• Synonyms: 4-Methyl-beta-styrylboronic acid diethanolamine ester; 4-甲基-β-苯乙烯基硼酸二乙醇胺酯

Database IDs

• CAS Number: 608534-31-2
• MDL Number: MFCD03788755
• PubChem SID: 180680565
• PubChem CID: 24208880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48153618
• LogD (pH = 7.4): 2.11908
• Log P: 3.7381
• Molar Refractivity: 65.1412 cm^3
• Polarizability: 27.160387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-213°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: 97%