[(1E)-4-nitrobut-1-en-1-yl]benzene

• ChemBase ID: 796225
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(ccccc1)/C=C/CC[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC/C=C/c1ccccc1
• InChI: InChI=1S/C10H11NO2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2/b8-4+
• InChIKey: LAWOSLZMYOCMOE-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-4-nitrobut-1-en-1-yl]benzene
• IUPAC Traditional name: [(1E)-4-nitrobut-1-en-1-yl]benzene
• Synonyms: (E)-(4-nitrobut-1-enyl)benzene

Database IDs

• CAS Number: 76024-91-4

CALCULATED PROPERTIES

• Acid pKa: 9.510171
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6518424
• LogD (pH = 7.4): 2.6485317
• Log P: 2.6518846
• Molar Refractivity: 51.2696 cm^3
• Polarizability: 19.424198 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%