4-methoxy-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline

• ChemBase ID: 140781
• Molecular Formular: C20H24BNO3
• Molecular Mass: 337.22046
• Monoisotopic Mass: 337.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)/C=N/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)16-8-6-15(7-9-16)14-22-17-10-12-18(23-5)13-11-17/h6-14H,1-5H3
• InChIKey: FEZZNCDZVGVBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline
• IUPAC Traditional name: 4-methoxy-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline
• Synonyms: N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylidene)-4-methoxybenzenamine; 4-[(4-Methoxyphenylimino)methyl]phenylboronic acid pinacol ester; N-(4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)亚苄基)-4-甲氧基苯胺; 4-[(4-甲氧苯基亚氨基)甲基]苯硼酸频哪醇酯

Database IDs

• CAS Number: 871366-38-0
• MDL Number: MFCD10567027
• PubChem SID: 162235021
• PubChem CID: 46739070

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8480077
• LogD (pH = 7.4): 5.848889
• Log P: 5.8489
• Molar Refractivity: 97.5059 cm^3
• Polarizability: 38.66079 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-131 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H24BNO3

DETAILS

Sigma Aldrich - 692662

Packaging
1, 5 g in glass bottle