1-chloro-2,4-dinitro-3-(trifluoromethyl)benzene

• ChemBase ID: 100820
• Molecular Formular: C7H2ClF3N2O4
• Molecular Mass: 270.5499896
• Monoisotopic Mass: 269.96551889
• SMILES: FC(c1c(c(ccc1[N+](=O)[O-])Cl)[N+](=O)[O-])(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1C(F)(F)F)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H2ClF3N2O4/c8-3-1-2-4(12(14)15)5(7(9,10)11)6(3)13(16)17/h1-2H
• InChIKey: FAFVUUKOJIVNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,4-dinitro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2,4-dinitro-3-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-2,6-dinitrobenzotrifluoride

Database IDs

• MDL Number: MFCD07368253
• PubChem SID: 162087027
• PubChem CID: 26986288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3351073
• LogD (pH = 7.4): 3.3351073
• Log P: 3.3351073
• Molar Refractivity: 51.4859 cm^3
• Polarizability: 17.892881 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic