4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

• ChemBase ID: 86587
• Molecular Formular: C16H24BNO3
• Molecular Mass: 289.17766
• Monoisotopic Mass: 289.18492403
• SMILES: N1(c2ccc(cc2)B2OC(C(O2)(C)C)(C)C)CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C16H24BNO3/c1-15(2)16(3,4)21-17(20-15)13-5-7-14(8-6-13)18-9-11-19-12-10-18/h5-8H,9-12H2,1-4H3
• InChIKey: UCPALIMHMYIZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• IUPAC Traditional name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• Synonyms: 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine?; 4-Morpholin-4-ylbenzeneboronic acid pinacol ester?; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine; 4-(4-Morpholinyl)benzeneboronic acid pinacol ester; 4-(4-吗啉基)苯硼酸频哪酯

Database IDs

• CAS Number: 568577-88-8
• MDL Number: MFCD04112544
• PubChem SID: 162073703
• PubChem CID: 2795361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8221993
• LogD (pH = 7.4): 3.8222
• Log P: 3.8222
• Molar Refractivity: 79.2162 cm^3
• Polarizability: 32.46639 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.126

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%; 98%