N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 141784
• Molecular Formular: C19H22BNO3
• Molecular Mass: 323.19388
• Monoisotopic Mass: 323.16927397
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C19H22BNO3/c1-18(2)19(3,4)24-20(23-18)15-12-10-14(11-13-15)17(22)21-16-8-6-5-7-9-16/h5-13H,1-4H3,(H,21,22)
• InChIKey: TWLVUSQQVDJZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 4-[(Phenylamino)carbonyl]phenylboronic acid pinacol ester; 4-(Phenylaminocarbonyl)phenylboronic acid pinacol ester; N-Phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4-(Phenylcarbamoyl)benzeneboronic acid pinacol ester; 4-[(苯氨基)羰基]苯硼酸频哪醇酯; 4-(苯基氨甲酰基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 949115-03-1
• MDL Number: MFCD12546047
• PubChem SID: 162236018
• PubChem CID: 57415689

CALCULATED PROPERTIES

• Acid pKa: 13.440862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9563
• LogD (pH = 7.4): 4.9563
• Log P: 4.9563
• Molar Refractivity: 91.2466 cm^3
• Polarizability: 36.613792 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-214 °C

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C19H22BNO3

DETAILS

Sigma Aldrich - 706140

Packaging
1, 5 g in glass bottle