2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane

• ChemBase ID: 302511
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: B1(OCCN(CCO1)C)c1cccc(c1)Br
• Canonical SMILES: CN1CCOB(OCC1)c1cccc(c1)Br
• InChI: InChI=1S/C11H15BBrNO2/c1-14-5-7-15-12(16-8-6-14)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
• InChIKey: CYGPBFLFZQMUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
• Synonyms: 3-Bromobenzeneboronic acid N-methyldiethanolamine ester; 3-溴苯硼酸 N-甲基二氨基乙醇酯

Database IDs

• CAS Number: 374538-00-8
• EC Number: 000-000-0
• MDL Number: MFCD02093962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8367872
• LogD (pH = 7.4): 3.4118018
• Log P: 3.6887
• Molar Refractivity: 63.241 cm^3
• Polarizability: 26.42686 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129°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%