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

• ChemBase ID: 141569
• Molecular Formular: C17H24BNO4
• Molecular Mass: 317.18776
• Monoisotopic Mass: 317.17983865
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-6-13(12-14)15(20)19-8-10-21-11-9-19/h5-7,12H,8-11H2,1-4H3
• InChIKey: PKONGXZPUDFPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC Traditional name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• Synonyms: 4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 3-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 3-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester; 4-[3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酰基]吗啉; 3-(吗啉-4-羰基)苯硼酸频哪醇酯; 3-(4-吗啉基羰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 1036991-25-9
• MDL Number: MFCD09266172
• PubChem SID: 162235803
• PubChem CID: 46739724

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7019
• LogD (pH = 7.4): 2.7019
• Log P: 2.7019
• Molar Refractivity: 83.6594 cm^3
• Polarizability: 34.164803 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-84 °C

Safety Information

• 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: 97%
• Empirical Formula (Hill Notation): C17H24BNO4

DETAILS

Sigma Aldrich - 699438

Packaging
1, 5 g in glass bottle