1-nitro-4-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 7109
• Molecular Formular: C8H5F4NO3
• Molecular Mass: 239.1238128
• Monoisotopic Mass: 239.02055591
• SMILES: c1c(ccc(c1)[N+](=O)[O-])OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)[N+](=O)[O-])(F)F)F
• InChI: InChI=1S/C8H5F4NO3/c9-7(10)8(11,12)16-6-3-1-5(2-4-6)13(14)15/h1-4,7H
• InChIKey: VNSOCOWFQDIYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-nitro-4-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 4-(1,1,2,2-Tetrafluoroethoxy)nitrobenzene; 4-(1,1,2,2-Tetrafluoroethoxy)nitrobenzene 98%

Database IDs

• CAS Number: 28202-32-6
• MDL Number: MFCD00042450
• PubChem SID: 160970416
• PubChem CID: 119893

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• 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: 16.188166 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C
• Boiling Point: 66-68°C/1mm; 66-68°C/1mm Hg
• Flash Point: >100°C
• Density: 1.48

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%