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

• ChemBase ID: 92260
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: B1(c2ccc(cc2)CN2CCOCC2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
• InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• Synonyms: 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine; 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 4-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 4-[(Morpholin-4-yl)methyl]benzeneboronic acid, pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2-yl)benzyl]morpholine; 4-(4-Morpholinomethyl)phenylboronic acid pinacol ester; 4-(4-吗啉甲基)苯硼酸频哪酯; 4-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基]吗啉; 4-(4-吗啉甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 364794-79-6
• MDL Number: MFCD04974052
• PubChem SID: 24885549; 162078958
• PubChem CID: 2795502

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2413335
• LogD (pH = 7.4): 3.369551
• Log P: 3.4447
• Molar Refractivity: 83.3303 cm^3
• Polarizability: 34.69628 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89°C; 85-89 °C; 86-89°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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%; 98%
• Empirical Formula (Hill Notation): C17H26BNO3

DETAILS

Sigma Aldrich - 680230

Packaging
1 g in glass bottle