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

• ChemBase ID: 77089
• Molecular Formular: C17H26BNO3
• Molecular Mass: 303.20424
• Monoisotopic Mass: 303.2005741
• SMILES: O1CCN(Cc2cccc(c2)B2OC(C(O2)(C)C)(C)C)CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: RCGRLLZELIIKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• Synonyms: 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2-yl)benzyl]morpholine; 3-(4-Morpholinomethyl)phenylboronic acid pinacol ester; 3-(4-Methylmorpholine)benzeneboronic acid, pinacol ester; 3-(Morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester 97%; 4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 3-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester 97%; 3-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基]吗啉; 3-(4-吗啉甲基)苯硼酸频哪醇酯; 3-(4-吗啉甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 364794-80-9
• MDL Number: MFCD06797489
• PubChem SID: 162041963
• PubChem CID: 2795578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6388881
• LogD (pH = 7.4): 3.4161417
• Log P: 3.4447
• Molar Refractivity: 83.3303 cm^3
• Polarizability: 34.69633 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48.5°C; 50-53°C; 52-56 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Corrosive
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C17H26BNO3

DETAILS

Sigma Aldrich - 699446

Packaging
1 g in glass bottle