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

• ChemBase ID: 96024
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: [N+](=O)(/C=C/c1ccccc1C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8-4-2-1-3-7(8)5-6-13(14)15/h1-6H
• InChIKey: CAXVHMDVSKVTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-nitroethenyl)-2-(trifluoromethyl)benzene
• Synonyms: 1-(2-nitrovinyl)-2-(trifluoromethyl)benzene; 1-(2-nitroethenyl)-2-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00192358
• PubChem SID: 162082673
• PubChem CID: 5393139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0051966
• LogD (pH = 7.4): 3.0051966
• Log P: 3.0051966
• Molar Refractivity: 48.022 cm^3
• Polarizability: 17.03151 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%