1-(2-nitroethenyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 797516
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: c1ccc(cc1C=C[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)C=Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-2-7(6-8)4-5-13(14)15/h1-6H
• InChIKey: GOKALPUCIXWJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-nitroethenyl)-3-(trifluoromethyl)benzene
• Synonyms: 3-Trifluoromethyl-β-nitrostyrene

Database IDs

• CAS Number: 115665-96-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0144966
• LogD (pH = 7.4): 3.0144966
• Log P: 3.0144966
• Molar Refractivity: 47.0178 cm^3
• Polarizability: 17.03049 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%