1,2,4,5-tetrafluoro-3-nitrobenzene

• ChemBase ID: 93758
• Molecular Formular: C6HF4NO2
• Molecular Mass: 195.0712528
• Monoisotopic Mass: 194.99434116
• SMILES: Fc1c(c(c(cc1F)F)F)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(F)c(c(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C6HF4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H
• InChIKey: YLNJZWIHZRLYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3-nitrobenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3-nitrobenzene
• Synonyms: 2,3,5,6-Tetrafluoronitrobenzene 97%; 1,2,4,5-Tetrafluoro-3-nitrobenzene

Database IDs

• CAS Number: 6257-03-0
• MDL Number: MFCD02093333
• PubChem SID: 162080424
• PubChem CID: 567534

CALCULATED PROPERTIES

• Acid pKa: 17.892218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4840376
• LogD (pH = 7.4): 2.4840376
• Log P: 2.4840376
• Molar Refractivity: 33.2441 cm^3
• Polarizability: 11.809895 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%