N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase ID: 74647
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: B1(c2ccccc2NC(=O)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC(=O)Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-10(17)16-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
• InChIKey: FTLANOKZIXLBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: 2-Acetamidobenzeneboronic acid, pinacol ester; 2′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide; 2-Acetamidophenylboronic acid pinacol ester; N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide; 2-Acetamidophenylboronic acid pinacol ester; 2-Acetamidobenzeneboronic acid pinacol ester; 2′-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)退热冰; 2-乙酰胺基苯硼酸频哪醇酯; 2-乙酰氨基苯硼酸频哪酯

Database IDs

• CAS Number: 380430-61-5
• MDL Number: MFCD02179480
• PubChem SID: 162039566; 24881549
• PubChem CID: 3843065

CALCULATED PROPERTIES

• Acid pKa: 13.313696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2259
• LogD (pH = 7.4): 3.2258995
• Log P: 3.2259
• Molar Refractivity: 70.5761 cm^3
• Polarizability: 28.877806 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176 °C(lit.); 172-176°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%; 97%
• Empirical Formula (Hill Notation): C14H20BNO3

DETAILS

Sigma Aldrich - 594989

Packaging
1, 5 g in glass bottle