2-(2,3-dihydro-1H-inden-2-yl)-1,3,6,2-dioxazaborocane

• ChemBase ID: 294997
• Molecular Formular: C13H18BNO2
• Molecular Mass: 231.09852
• Monoisotopic Mass: 231.14305922
• SMILES: B1(OCCNCCO1)C1Cc2ccccc2C1
• Canonical SMILES: N1CCOB(OCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C13H18BNO2/c1-2-4-12-10-13(9-11(12)3-1)14-16-7-5-15-6-8-17-14/h1-4,13,15H,5-10H2
• InChIKey: PLSXCXOMNZXQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-2-yl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-2-yl)-1,3,6,2-dioxazaborocane
• Synonyms: 2-Indanylboronic acid diethanolamine ester; 2-茚满基硼酸 二乙醇胺 酯

Database IDs

• CAS Number: 501014-44-4
• MDL Number: MFCD03788732
• PubChem SID: 180680528
• PubChem CID: 22572023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10814463
• LogD (pH = 7.4): 1.528966
• Log P: 3.149
• Molar Refractivity: 62.6683 cm^3
• Polarizability: 26.50799 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-219°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%