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

• ChemBase ID: 297934
• Molecular Formular: C19H21BClNO3
• Molecular Mass: 357.63894
• Monoisotopic Mass: 357.13030162
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BClNO3/c1-18(2)19(3,4)25-20(24-18)14-7-5-13(6-8-14)17(23)22-16-11-9-15(21)10-12-16/h5-12H,1-4H3,(H,22,23)
• InChIKey: VQRALZPLWWICTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-(4-Chlorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 4'-Chlorobenzanilide-4-boronic acid pinacol ester; N-(4-Chlorophenyl)benzamide-4-boronic acid pinacol ester; 4'-氯苯甲酰苯胺-4-硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294537
• PubChem SID: 180683465
• PubChem CID: 71306532

CALCULATED PROPERTIES

• Acid pKa: 13.128195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4743
• LogD (pH = 7.4): 5.4742994
• Log P: 5.4743
• Molar Refractivity: 96.0514 cm^3
• Polarizability: 38.465923 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%