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

• ChemBase ID: 298201
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)N=C=C
• Canonical SMILES: C=C=Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-6-16-12-9-7-8-11(10-12)15-17-13(2,3)14(4,5)18-15/h7-10H,1H2,2-5H3
• InChIKey: GFOUXMZKVUOIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethenylidene-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N-ethenylidene-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 3-(Cyanomethyl)benzeneboronic acid pinacol ester; 3-(氰甲基)苯硼酸频哪酯

Database IDs

• CAS Number: 396131-82-1
• MDL Number: MFCD02179458
• PubChem SID: 180683732
• PubChem CID: 73995390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.742068
• LogD (pH = 7.4): 4.742692
• Log P: 4.7427
• Molar Refractivity: 67.5315 cm^3
• Polarizability: 27.843695 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 96%