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

• ChemBase ID: 140777
• Molecular Formular: C19H22BNO2
• Molecular Mass: 307.19448
• Monoisotopic Mass: 307.17435935
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)/C=N/c1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)/C=N/c1ccccc1
• InChI: InChI=1S/C19H22BNO2/c1-18(2)19(3,4)23-20(22-18)16-12-10-15(11-13-16)14-21-17-8-6-5-7-9-17/h5-14H,1-4H3
• InChIKey: QOACLCIBJOVFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline; (NE)-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline
• IUPAC Traditional name: N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene}aniline; (NE)-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]benzenamine; 4-[(Phenylimino)methyl]phenylboronic acid pinacol ester; 4-(Phenyliminomethyl)phenylboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzanil; 4-(Phenyliminomethyl)benzeneboronic 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]苯胺; 4-[(苯基亚氨基)甲基]苯硼酸频哪醇酯; 4-(苯基亚胺甲基) 苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09266199
• PubChem SID: 162235017
• PubChem CID: 46739048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.101278
• LogD (pH = 7.4): 6.101596
• Log P: 6.1016
• Molar Refractivity: 91.0427 cm^3
• Polarizability: 36.16701 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 96-101 °C; 96-99°C

Safety Information

• TSCA Listed: 否
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H22BNO2

DETAILS

Sigma Aldrich - 692611

Packaging
1, 5 g in glass bottle