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

• ChemBase ID: 75164
• Molecular Formular: C14H20BNO3
• Molecular Mass: 261.1245
• Monoisotopic Mass: 261.15362391
• SMILES: N(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-10(17)16-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
• InChIKey: ANGKVUVZQVUVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide; 4-(Acetamido)benzeneboronic acid, pinacol ester; 4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide; 4-Acetamidophenylboronic acid, pinacol cyclic ester; 4-Acetamidophenylboronic acid pinacol ester; 4'-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ACETANILIDE; 4-乙酰基氨基苯基硼酸频哪醇酯; 4′-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)退热冰; 4-乙酰胺基苯硼酸频哪醇酯

Database IDs

• CAS Number: 214360-60-8
• MDL Number: MFCD02093722
• PubChem SID: 24874045; 162040082
• PubChem CID: 2734619

CALCULATED PROPERTIES

• Acid pKa: 13.521363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2259
• LogD (pH = 7.4): 3.2258997
• Log P: 3.2259
• Molar Refractivity: 70.5761 cm^3
• Polarizability: 28.876352 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.)

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H20BNO3

DETAILS

Sigma Aldrich - 518778

Packaging
1, 5 g in glass bottle