1-ethenyl-2-nitrobenzene

• ChemBase ID: 278068
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: [N+](=O)(c1c(C=C)cccc1)[O-]
• Canonical SMILES: C=Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2
• InChIKey: VKVLTUQLNXVANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2-nitrobenzene
• IUPAC Traditional name: 1-ethenyl-2-nitrobenzene
• Synonyms: 1-ethenyl-2-nitrobenzene

Database IDs

• MDL Number: MFCD08461670
• PubChem SID: 164333978
• PubChem CID: 561611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6499321
• LogD (pH = 7.4): 2.6499321
• Log P: 2.6499321
• Molar Refractivity: 43.069 cm^3
• Polarizability: 15.700369 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%