8-nitro-6-(trifluoromethyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 43802
• Molecular Formular: C10H5F3N2O3
• Molecular Mass: 258.1535096
• Monoisotopic Mass: 258.02522669
• SMILES: c1(cc(c2c(c1)c(=O)cc[nH]2)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1[nH]ccc2=O)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O3/c11-10(12,13)5-3-6-8(16)1-2-14-9(6)7(4-5)15(17)18/h1-4H,(H,14,16)
• InChIKey: VWPBOSDUAAGUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitro-6-(trifluoromethyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-nitro-6-(trifluoromethyl)-1H-quinolin-4-one
• Synonyms: 8-Nitro-6-(trifluoromethyl)-4(1H)-quinolinone

Database IDs

• MDL Number: MFCD12498705
• PubChem SID: 162048565
• PubChem CID: 19592313

CALCULATED PROPERTIES

• Acid pKa: 9.449402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7677162
• LogD (pH = 7.4): 2.764097
• Log P: 2.7677627
• Molar Refractivity: 58.3171 cm^3
• Polarizability: 19.411566 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%