2-[(Z)-1,2-diphenylethenyl]-1,3,6,2-dioxazaborocane

• ChemBase ID: 294996
• Molecular Formular: C18H20BNO2
• Molecular Mass: 293.1679
• Monoisotopic Mass: 293.15870929
• SMILES: B1(OCCNCCO1)/C(=C/c1ccccc1)/c1ccccc1
• Canonical SMILES: N1CCOB(OCC1)/C(=C/c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C18H20BNO2/c1-3-7-16(8-4-1)15-18(17-9-5-2-6-10-17)19-21-13-11-20-12-14-22-19/h1-10,15,20H,11-14H2/b18-15+
• InChIKey: VMCNVUTVKBCQKB-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-1,2-diphenylethenyl]-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-[(Z)-1,2-diphenylethenyl]-1,3,6,2-dioxazaborocane
• Synonyms: cis-(1,2-Diphenylethenyl)boronic acid diethanolamine cyclic ester; cis-Stilbeneboronic acid diethanolamine ester; 顺-均二苯乙烯硼酸二乙醇胺酯

Database IDs

• CAS Number: 501014-42-2
• EC Number: 000-000-0
• MDL Number: MFCD03788731
• PubChem SID: 180680527
• PubChem CID: 22572029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9932498
• LogD (pH = 7.4): 2.6308038
• Log P: 4.2498
• Molar Refractivity: 85.6897 cm^3
• Polarizability: 35.09783 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°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%