1-nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 99233
• Molecular Formular: C8H5F4NO3
• Molecular Mass: 239.1238128
• Monoisotopic Mass: 239.02055591
• SMILES: O(c1c(cccc1)[N+](=O)[O-])C(F)(C(F)F)F
• Canonical SMILES: FC(C(Oc1ccccc1[N+](=O)[O-])(F)F)F
• InChI: InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-4-2-1-3-5(6)13(14)15/h1-4,7H
• InChIKey: NZPNQVWBJNSDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-nitro-2-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)nitrobenzene 98%

Database IDs

• CAS Number: 28202-31-5
• MDL Number: MFCD00042445
• PubChem SID: 162085520
• PubChem CID: 119892

CALCULATED PROPERTIES

• Acid pKa: 18.810791
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.070033
• LogD (pH = 7.4): 3.070033
• Log P: 3.070033
• Molar Refractivity: 44.9714 cm^3
• Polarizability: 16.191107 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68°C/1mm
• Density: 1.48
• Refractive Index: 1.459

Safety Information

• Storage Warning: Toxic