N,N-diphenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 136651
• Molecular Formular: C24H26BNO2
• Molecular Mass: 371.27974
• Monoisotopic Mass: 371.20565948
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26BNO2/c1-23(2)24(3,4)28-25(27-23)19-15-17-22(18-16-19)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18H,1-4H3
• InChIKey: VKSWIFGDKIEVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diphenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N,N-diphenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl-N-phenylbenzenamine; Diphenyl-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-amine; 4-(Diphenylamino)phenylboronic acid pinacol ester

Database IDs

• MDL Number: MFCD13195770
• PubChem SID: 162230921
• PubChem CID: 11639307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0802
• LogD (pH = 7.4): 7.0802
• Log P: 7.0802
• Molar Refractivity: 108.8736 cm^3
• Polarizability: 44.38182 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-98 °C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C24H26BNO2

DETAILS

Sigma Aldrich - 723614

包装
1, 5 g in glass bottle