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

• ChemBase ID: 94318
• Molecular Formular: C19H21BFNO3
• Molecular Mass: 341.1843432
• Monoisotopic Mass: 341.15985216
• SMILES: N(c1ccc(cc1)F)C(=O)c1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)14-7-5-6-13(12-14)17(23)22-16-10-8-15(21)9-11-16/h5-12H,1-4H3,(H,22,23)
• InChIKey: SNPZVDHDRQNRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: 3-(4-Fluorophenylcarbamoyl)benzeneboronic acid pinacol ester; N-(4-Fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(4-FLUOROPHENYL)AMINOCARBONYLPHENYLBORONIC ACID PINACOL ESTER; 3-[(4-Fluorophenyl)aminocarbonyl]benzeneboronic acid, pinacol ester 95%; 3-(4-氟苯基氨甲酰基)苯硼酸频哪酯

Database IDs

• CAS Number: 850567-58-7
• MDL Number: MFCD06659930
• PubChem SID: 162080972
• PubChem CID: 44717307

CALCULATED PROPERTIES

• Acid pKa: 13.161154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0958
• LogD (pH = 7.4): 5.0957994
• Log P: 5.0958
• Molar Refractivity: 91.463 cm^3
• Polarizability: 36.25991 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166-168°C; 166-168°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 98%