8-[2-(4-phenoxyphenyl)ethyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

• ChemBase ID: 296637
• Molecular Formular: C18H22BNO3
• Molecular Mass: 311.18318
• Monoisotopic Mass: 311.16927397
• SMILES: [B-]12([NH+](CCO1)CCO2)CCc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc(cc1)CC[B-]12OCC[NH+]2CCO1
• InChI: InChI=1S/C18H22BNO3/c1-2-4-17(5-3-1)23-18-8-6-16(7-9-18)10-11-19-20(12-14-21-19)13-15-22-19/h1-9,20H,10-15H2
• InChIKey: MASFCIGINQFBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-phenoxyphenyl)ethyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• IUPAC Traditional name: 8-[2-(4-phenoxyphenyl)ethyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• Synonyms: 2-(4-Phenoxyphenyl)ethylboronic acid diethanolamine ester; 2-(4-苯氧基苯基)乙硼酸二乙醇胺酯97%

Database IDs

• MDL Number: MFCD12546199
• PubChem SID: 180682168
• PubChem CID: 73995121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37448454
• LogD (pH = 7.4): -0.36750916
• Log P: 2.8992
• Molar Refractivity: 96.3676 cm^3
• Polarizability: 35.451057 Å^3
• Polar Surface Area: 32.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°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: 97%