2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-one

• ChemBase ID: 265339
• Molecular Formular: C8H4F3NO3
• Molecular Mass: 219.1174696
• Monoisotopic Mass: 219.01432765
• SMILES: [N+](=O)(c1cc(C(=O)C(F)(F)F)ccc1)[O-]
• Canonical SMILES: O=C(C(F)(F)F)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H
• InChIKey: QADCNGZPRUSTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-nitrophenyl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00034541
• PubChem SID: 164321249
• PubChem CID: 69566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6032062
• LogD (pH = 7.4): 2.6032062
• Log P: 2.6032062
• Molar Refractivity: 44.7957 cm^3
• Polarizability: 15.630889 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%